Name: 7160-97-6|2,3,4,5-Tetrahydrobenzo[b][1,4]oxazepine|97%
Brand: Ambeed
SKU: A989162
Rating: 97 (27 reviews)

1
[ 37576-01-5 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	With alkaline solution

Reference： [1]v. Braun; Braunsdorf [Chemische Berichte, 1921, vol. 54, p. 701]

2
[ 18845-22-2 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide In 2-methoxy-ethanol Heating;

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

3
[ 24541-01-3 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
87%	Stage #1: chroman-4-one oxime With diisobutylaluminium hydride In hexane; dichloromethane at 0 - 20℃; Inert atmosphere; Stage #2: With sodium fluoride In hexane; dichloromethane; water at 0℃; for 0.5h;
87%	Stage #1: chroman-4-one oxime With diisobutylaluminium hydride In hexane; dichloromethane at 0 - 20℃; Inert atmosphere; Stage #2: With water; sodium fluoride In hexane; dichloromethane at 0℃; for 0.5h; Inert atmosphere; regioselective reaction;
87%	With dichloroaluminum hydride In diethyl ether at 0 - 20℃;

63%	With diisobutylaluminium hydride In dichloromethane at 20℃; Inert atmosphere; Reflux; regiospecific reaction;
39%	Stage #1: chroman-4-one oxime With diisobutylaluminium hydride In hexane; dichloromethane at 0 - 20℃; for 2h; Stage #2: With sodium fluoride In hexane; dichloromethane; water at 0 - 20℃; for 2h;	4.1.3. General produce for the preparation of 2,3,4,5-tetrahydro-1Hbenzo[b]azepine by reductive ring expansion General procedure: Hydroxylamine hydrochloride (2 equiv) was added to a stirredsolution of 3,4-dihydronaphthalen-1(2H)-one in pyridine (1 equiv).After the mixture was stirred for 3 h at room temperature, pyridinewas removed under reduced pressure. Then the products wereisolated following recrystallizations from aqueous ethanol. Moreover, the mixture could be extracted by EtOAc and purified bycolumn chromatography (PE/EA 5/1) to yield corresponding 3,4-dihydronaphthalen-1(2H)-one oxime.DIBALH (1Min n-hexane, 6 equiv)was added to a stirred solutionof 3,4-dihydronaphthalen-1(2H)-one oxime inCH2Cl2 drop by drop at0 C. Then the mixture was transferred to room temperature andstirred for another 2 h. The reaction was quenched carefully byaddition of NaF (12 equiv) and water at 0 C. The aluminum saltprecipitated out as colloid. Then the mixture was stirred at roomtemperature for another 2 h, and aluminumsaltwas filtered as sandlikesolid. The filtrate was dried over Na2SO4 and concentrated invacuo. The crude product was purified by column chromatography(Al2O3, PE/EA 5:1) to give 2,3,4,5-tetrahydro-1H-benzo[b]azepine.Then the designed compounds were obtained as methodsabove.
	With lithium aluminium tetrahydride In diethyl ether for 9h; Heating;
	With lithium aluminium tetrahydride In diethyl ether Ambient temperature;
	Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium cyanoborohydride / methanol / 0 - 20 °C 2.1: diisobutylaluminium hydride / hexane; dichloromethane / 3.5 h / 0 °C / Inert atmosphere 2.2: 0.5 h / 0 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: 1 h / 130 °C 2: borane-THF / tetrahydrofuran / 4 h / 70 °C

Reference： [1]Location in patent: experimental part Cho, Hidetsura; Iwama, Yusuke; Sugimoto, Kenji; Kwon, Eunsang; Tokuyama, Hidetoshi [Heterocycles, 2009, vol. 78, # 5, p. 1183 - 1190]
[2]Location in patent: experimental part Cho, Hidetsura; Iwama, Yusuke; Sugimoto, Kenji; Mori, Seiji; Tokuyama, Hidetoshi [Journal of Organic Chemistry, 2010, vol. 75, # 3, p. 627 - 636]
[3]Location in patent: scheme or table Cho, Hidetsura; Iwama, Yusuke; Mitsuhashi, Nakako; Sugimoto, Kenji; Okano, Kentaro; Tokuyama, Hidetoshi [Molecules, 2012, vol. 17, # 6, p. 7348 - 7355]
[4]Yea, Christopher M.; Allan, Christine E.; Ashworth, Doreen M.; Barnett, James; Baxter, Andy J.; Broadbridge, Janice D.; Franklin, Richard J.; Hampton, Sally L.; Hudson, Peter; Horton, John A.; Jenkins, Paul D.; Penson, Andy M.; Pitt, Gary R. W.; Rivière, Pierre; Robson, Peter A.; Rooker, David P.; Semple, Graeme; Sheppard, Andy; Haigh, Robert M.; Roe, Michael B. [Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 8124 - 8134]
[5]Guo, Zheng; Zhang, Zixue; Zhang, Yi; Wang, Guan; Huang, Ziyi; Zhang, Qinwei; Li, Jianqi [European Journal of Medicinal Chemistry, 2021, vol. 218]
[6]Orlova,E.K. et al. [Chemistry of Heterocyclic Compounds, 1975, vol. 11, p. 1099 - 1103][Khimiya Geterotsiklicheskikh Soedinenii, 1975, vol. 11, p. 1262 - 1266]
[7]Nagarajan,K. et al. [Indian Journal of Chemistry, 1974, vol. 12, p. 247 - 251]
[8]Cho, Hidetsura; Sugimoto, Kenji; Iwama, Yusuke; Mitsuhashi, Nakako; Okano, Kentaro; Tokuyama, Hidetoshi [Heterocycles, 2011, vol. 82, # 2, p. 1633 - 1644]
[9]Current Patent Assignee: NEUROCRINE BIOSCIENCES INC - WO2008/124614, 2008, A1

4
[ 50-00-0 ]
[ 143-33-9 ]
[ 7160-97-6 ]
(3,4-dihydro-2H-benzo[b][1,4]oxazepin-5-yl)-acetonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With water; acetic acid

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

5
[ 25784-91-2 ]
[ 7160-97-6 ]
[ 54252-67-4 ]

Reference： [1]Nagarajan,K. et al. [Indian Journal of Chemistry, 1974, vol. 12, p. 236 - 246]

6
[ 10313-60-7 ]
[ 7160-97-6 ]
[ 33703-28-5 ]

Yield	Reaction Conditions	Operation in experiment
	(i) Na₂CO₃, benzene, (ii) LiAlH₄, THF; Multistep reaction;

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

7
[ 7160-97-6 ]
[ 79-04-9 ]
[ 33704-01-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate In benzene

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

8
[ 7160-97-6 ]
[ 625-36-5 ]
[ 18206-65-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate In benzene

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

9
[ 7160-97-6 ]
3,4-dihydro-2H-benzo[b][1,4]oxazepin-5-ylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	(i) HNO₂, (i) Zn, AcOH, MeOH; Multistep reaction;
	(i) NaNO₂, aq. HCl, iPrOH, (ii) LiAlH₄, THF; Multistep reaction;

Reference： [1]Orlova,E.K. et al. [Chemistry of Heterocyclic Compounds, 1975, vol. 11, p. 1099 - 1103][Khimiya Geterotsiklicheskikh Soedinenii, 1975, vol. 11, p. 1262 - 1266]
[2]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

10
[ 704-48-3 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: 2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one With borane-THF In tetrahydrofuran at 70℃; for 4h; Stage #2: With sodium hydroxide; water In ethyl acetate	2.M 6,7-Dihydro-9H-5-oxa-9-aza-benzocyclohepten-8-one (0.13 g, 0.8 mmol) was dissolved in THF and to this solution was added a 1 M solution of borane in THF(1.59 ml_, 1.6 mmol). The mixture was heated at 70 0C for 2 hrs. At this time a further portion of borane solution (1.59 ml_, 1.6 mmol) was added and heating was continued for another 2 hrs. The solvent was evaporated at this point and the residue was dissolved in ethyl acetate. Extraction of the solution with 1 M sodium hydroxide solution and then brine afforded an organic layer that was dried over anhydrous sodium sulfate. The filtrate was evaporated to afford 6,7,8,9-tetrahydro-5-oxa-9-aza- benzocycloheptene 2-4 (0.15 g, 100%) that was used without further purification. MS: 150.0 (M+H)+; tR = 0.57 min (method 1 ).
	With lithium aluminium tetrahydride In diethyl ether Ambient temperature;
	Stage #1: 2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one With lithium aluminium tetrahydride In tetrahydrofuran for 1h; Heating / reflux; Stage #2: With water	30 Reference example 30; 2,3,4,5-tetrahydro-benzo[b](1,4) oxazepine Reference example 30 2,3,4,5-tetrahydro-benzo[b](1,4) oxazepine The compound prepared in Reference example 30(465mg) was added to tetrahydrofuran (10ml) suspension of lithium hydride aluminum (324mg) under reflux, which was refluxed for 1 hour. 2N sodium hydroxide solution (1.5ml) was added to the reactive mixture stored in ice, and was filtered. The filtrate was concentrated. A title compound (424mg) having the following physical properties values was obtained. TLC: Rf 0.40 (n-hexane:ethyl acetate =2:1); NMR(CDCl3):δ 2.00 (m, 2H), 3.24 (m, 2H), 3.70 (m, 1H), 4.09 (m, 2H), 6.72 (dd, J = 7.55, 1.79 Hz, 1H), 6.77 (td, J = 7.55, 1.65 Hz, 1H), 6.87 (td, J = 7.42 Hz, 1H), 6.96 (dd, J = 7.69, 1.65 Hz, 1H)

Reference： [1]Current Patent Assignee: NEUROCRINE BIOSCIENCES INC - WO2008/124614, 2008, A1 Location in patent: Page/Page column 45-46
[2]Nagarajan,K. et al. [Indian Journal of Chemistry, 1974, vol. 12, p. 247 - 251]
[3]Current Patent Assignee: ONO PHARMACEUTICAL CO LTD - EP1475368, 2004, A1 Location in patent: Page 104-105

11
[ 122-04-3 ]
[ 7160-97-6 ]
[ 137975-72-5 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In dichloromethane for 1h; Ambient temperature;

Reference： [1]Ogawa, Hidenori; Yamashita, Hiroshi; Kondo, Kazumi; Yamamura, Yoshitaka; Miyamoto, Hisashi; Kan, Keizo; Kitano, Kazuyoshi; Tanaka, Michinori; Nakaya, Kenji; Nakamura, Shigeki; Mori, Toyoki; Tominaga, Michiaki; Yabuuchi, Youichi [Journal of Medicinal Chemistry, 1996, vol. 39, # 18, p. 3547 - 3555]

Yield	Reaction Conditions	Operation in experiment
	Chroman-4-onoximmethylether oder-benzylether/LiAlH4;
	N-Tosyl-2,3,4,5-tetrahydro-1,5-benzoxazepin/LiAlH4;
	O-Tosylchroman-4-onoxim/LiAlH4;

	N-Chloropropyl-o-aminophenol, KOH,δ;
	entspr. Formanilid, K2CO3, Cu, δ;
	entspr. Oxazepinon, LiAlH4;
	entspr. 3-Chlorpropylbenzoxazolinon;
	Oxim d. Chromanons, LiAlH4, sd. Ae. <1h>;
	Oxim d. Chromanons-(4) in Al., LiAlH4 <Siedetemp.>;
	2.3-Dihydro-5H-1.5-benzoxazepin-4-on (III), LiAlH4 in Dioxan; Ausb. 80percent;
	N-γ-Chlorpropyl-2-aminophenol, methanol. Alkali;
		R.20.B 2,3,4,5-tetrahydro-1,5-benzoxazepine REFERENCE EXAMPLE 20-B 2,3,4,5-tetrahydro-1,5-benzoxazepine To a solution of the compound prepared in reference example 19-B (95 mg) in tetrahydrofuran (1 ml) was added a suspension of lithium aluminum hydride (77 mg) in tetrahydrofuran (1 ml) at 0° C. and the mixture was refluxed for 2 hours. To the reaction mixture was added ice-water and 15% aqueous solution of sodium hydroxide and was filtered. The filtrated was extracted with methylene chloride. The organic layer was washed with water and a saturated aqueous solution of sodium chloride successively, dried over anhydrous sodium sulfate and was concentrated. The residue was purified by column chromatography on silica gel (toluene:ethyl acetate=1:1) to give the title compound (45 mg) having the following physical data. TLC: Rf (n-hexane:ethyl acetate=2:1); NMR (CDCl3): δ 6.96 (dd, J=7.8, 1.5 Hz, 1H), 6.87 (dt, J=1.5, 7.8 Hz, 1H), 6.78 (dt, J=1.8, 7.8 Hz, 1H), 6.72 (dd, J=7.8, 1.8 Hz, 1H), 6.72 (dd, J=7.8, 1.8 Hz, 1H), 4.40 (t, J=4.8 Hz, 2H), 3.51 (q, J=4.8 Hz, 2H).

13
[ 50911-59-6 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; <i>tert</i>-butyl alcohol; 1,3-bis[2,6-bis(1-methylethyl)phenyl]-1,3-dihydro-2H-imidazol-2-ylidene monohydrochloride In 1,4-dioxane for 8h;

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

14
[ 623-03-0 ]
[ 7160-97-6 ]
4-[3,4-dihydro-1,5-benzoxazepin-5(2H)-yl]benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane for 12h;

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

15
[ 2845-89-8 ]
[ 7160-97-6 ]
5-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane for 15h;

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

16
[ 7160-97-6 ]
[ 108-90-7 ]
5-phenyl-2,3,4,5-tetrahydro-1,5-benzoxazepine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane for 10h;

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

17
[ 847256-46-6 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With hydrogen In methanol at 25℃; for 3h;

Reference： [1]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]

18
[ 847256-46-6 ]
[ 7160-97-6 ]
6,7,8,9,15,16,17,18-octahydro-5,14-dioxa-9,18-diaza-dibenzo[a,h]cyclotetradecene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1: 3.5% 2: 72%	With hydrogen In methanol at 25℃;

Reference： [1]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]

19
(E)-O-triisopropylsilyl 4-chromanone oxime [ No CAS ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
61%	With dimethylsulfide borane complex; boron trifluoride diethyl etherate In tetrahydrofuran; diethyl ether for 3h; Heating;

Reference： [1]Ortiz-Marciales, Margarita; Rivera, Luis D.; De Jesus, Melvin; Espinosa, Sandraliz; Benjamin, Josue A.; Casanova, Orlando E.; Figueroa, Irving G.; Rodriguez, Sheila; Correa, Wilbert [Journal of Organic Chemistry, 2005, vol. 70, # 24, p. 10132 - 10134]

20
[ 95-57-8 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: aq. NaOH / 6 h / 100 °C 2.1: NaN₃ / dimethylformamide / 2.5 h / 110 °C 3.1: PPh₃ / tetrahydrofuran / 15 h / 20 °C 3.2: 86 percent / H₂O / tetrahydrofuran / 3 h / 20 °C 4.1: N,N'-bis(2,6-diisopropylphenyl)dihydroimidazol-2-ylidene*HCl; NaH; t-BuOH / Pd(OAc)2 / dioxane / 8 h

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

21
[ 56182-22-0 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: ozone / methanol / -78 °C 1.2: dimethyl sulfide; p-toluenesulfonic acid / methanol / 8 h / -78 - 20 °C 1.3: 94 percent / aq. perchloric acid / tetrahydrofuran / 5 h / 0 - 20 °C 2.1: 82 percent / hydrogen / palladium-on-carbon / methanol / 3 h / 25 °C / 3040 Torr
	Multi-step reaction with 2 steps 1.1: ozone / methanol / -78 °C 1.2: dimethyl sulfide; p-toluenesulfonic acid / methanol / 8 h / -78 - 20 °C 1.3: 94 percent / aq. perchloric acid / tetrahydrofuran / 5 h / 0 - 20 °C 2.1: 72 percent / hydrogen / palladium-on-carbon / methanol / 25 °C / 3040 Torr

Reference： [1]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]
[2]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]

22
[ 50912-59-9 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: NaN₃ / dimethylformamide / 2.5 h / 110 °C 2.1: PPh₃ / tetrahydrofuran / 15 h / 20 °C 2.2: 86 percent / H₂O / tetrahydrofuran / 3 h / 20 °C 3.1: N,N'-bis(2,6-diisopropylphenyl)dihydroimidazol-2-ylidene*HCl; NaH; t-BuOH / Pd(OAc)2 / dioxane / 8 h

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

23
[ 1493-27-2 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: NaH; dimethylformamide 1.2: 85 percent / 50 °C 2.1: ozone / methanol / -78 °C 2.2: dimethyl sulfide; p-toluenesulfonic acid / methanol / 8 h / -78 - 20 °C 2.3: 94 percent / aq. perchloric acid / tetrahydrofuran / 5 h / 0 - 20 °C 3.1: 82 percent / hydrogen / palladium-on-carbon / methanol / 3 h / 25 °C / 3040 Torr
	Multi-step reaction with 3 steps 1.1: NaH; dimethylformamide 1.2: 85 percent / 50 °C 2.1: ozone / methanol / -78 °C 2.2: dimethyl sulfide; p-toluenesulfonic acid / methanol / 8 h / -78 - 20 °C 2.3: 94 percent / aq. perchloric acid / tetrahydrofuran / 5 h / 0 - 20 °C 3.1: 72 percent / hydrogen / palladium-on-carbon / methanol / 25 °C / 3040 Torr

Reference： [1]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]
[2]Bunce, Richard A.; Smith, Christopher L.; Lewis, Jason R. [Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 963 - 970]

24
[ 810681-77-7 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: PPh₃ / tetrahydrofuran / 15 h / 20 °C 1.2: 86 percent / H₂O / tetrahydrofuran / 3 h / 20 °C 2.1: N,N'-bis(2,6-diisopropylphenyl)dihydroimidazol-2-ylidene*HCl; NaH; t-BuOH / Pd(OAc)2 / dioxane / 8 h

Reference： [1]Omar-Amrani, Rafik; Schneider, Raphael; Fort, Yves [Synthesis, 2004, # 15, p. 2527 - 2534]

25
[ 7160-97-6 ]
[ 137975-83-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Et₃N / CH₂Cl₂ / 1 h / Ambient temperature 2: H₂ / 10percent Pd/C / ethanol / 5 h / 760 Torr / Ambient temperature

Reference： [1]Ogawa, Hidenori; Yamashita, Hiroshi; Kondo, Kazumi; Yamamura, Yoshitaka; Miyamoto, Hisashi; Kan, Keizo; Kitano, Kazuyoshi; Tanaka, Michinori; Nakaya, Kenji; Nakamura, Shigeki; Mori, Toyoki; Tominaga, Michiaki; Yabuuchi, Youichi [Journal of Medicinal Chemistry, 1996, vol. 39, # 18, p. 3547 - 3555]

26
[ 7160-97-6 ]
N-[4-(7,8-Dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carbonyl)-phenyl]-2-methyl-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Et₃N / CH₂Cl₂ / 1 h / Ambient temperature 2: H₂ / 10percent Pd/C / ethanol / 5 h / 760 Torr / Ambient temperature 3: Et₃N / CH₂Cl₂ / 2 h / Ambient temperature

Reference： [1]Ogawa, Hidenori; Yamashita, Hiroshi; Kondo, Kazumi; Yamamura, Yoshitaka; Miyamoto, Hisashi; Kan, Keizo; Kitano, Kazuyoshi; Tanaka, Michinori; Nakaya, Kenji; Nakamura, Shigeki; Mori, Toyoki; Tominaga, Michiaki; Yabuuchi, Youichi [Journal of Medicinal Chemistry, 1996, vol. 39, # 18, p. 3547 - 3555]

27
[ 7160-97-6 ]
5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-benzo[b][1,4]oxazepine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: AcOH, H₂O 2: CS₂

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

28
[ 7160-97-6 ]
[ 33703-22-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

29
[ 7160-97-6 ]
[ 33703-25-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

30
[ 7160-97-6 ]
[2-(3,4-dihydro-2H-benzo[b][1,4]oxazepin-5-yl)-ethyl]-diethyl-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

31
[ 7160-97-6 ]
[ 33703-26-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

32
[ 7160-97-6 ]
[ 33622-08-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

33
[ 7160-97-6 ]
[ 33703-14-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

34
[ 7160-97-6 ]
[ 33703-24-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

35
[ 7160-97-6 ]
[ 33622-09-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

36
[ 7160-97-6 ]
[ 33703-27-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C 3: LiAlH₄ / diethyl ether

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

37
[ 7160-97-6 ]
[ 33703-15-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

38
[ 7160-97-6 ]
[ 33703-16-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

39
[ 7160-97-6 ]
[ 33622-10-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

40
[ 7160-97-6 ]
[ 33703-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Na₂CO₃ / benzene 2: benzene / 110 - 115 °C

Reference： [1]Sam; Valentine; Aboul-Enein [Journal of Pharmaceutical Sciences, 1971, vol. 60, # 9, p. 1370 - 1375]

41
[ 7160-97-6 ]
[ 54252-70-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 2: ethanol

Reference： [1]Nagarajan,K. et al. [Indian Journal of Chemistry, 1974, vol. 12, p. 236 - 246]

42
[ 7160-97-6 ]
[ 54252-69-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 2: ethanol / 12 h / Heating

Reference： [1]Nagarajan,K. et al. [Indian Journal of Chemistry, 1974, vol. 12, p. 236 - 246]

43
[ 7160-97-6 ]
4-cyano-3-methylbenzoyl chloride [ No CAS ]
[ 1092844-55-7 ]

Yield	Reaction Conditions	Operation in experiment
3.5 g	With triethylamine In dichloromethane at 0 - 20℃;

Reference： [1]Location in patent: experimental part Yea, Christopher M.; Allan, Christine E.; Ashworth, Doreen M.; Barnett, James; Baxter, Andy J.; Broadbridge, Janice D.; Franklin, Richard J.; Hampton, Sally L.; Hudson, Peter; Horton, John A.; Jenkins, Paul D.; Penson, Andy M.; Pitt, Gary R. W.; Rivière, Pierre; Robson, Peter A.; Rooker, David P.; Semple, Graeme; Sheppard, Andy; Haigh, Robert M.; Roe, Michael B. [Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 8124 - 8134]

44
[ 1304141-71-6 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
67%	Stage #1: 3,4-dihydro-N-hydroxy-2H-1-benzopyran-4-amine With diisobutylaluminium hydride In hexane; dichloromethane at 0℃; for 3.5h; Inert atmosphere; Stage #2: With sodium fluoride In hexane; dichloromethane; water at 0℃; for 0.5h; Inert atmosphere; regiospecific reaction;

Reference： [1]Location in patent: experimental part Cho, Hidetsura; Sugimoto, Kenji; Iwama, Yusuke; Mitsuhashi, Nakako; Okano, Kentaro; Tokuyama, Hidetoshi [Heterocycles, 2011, vol. 82, # 2, p. 1633 - 1644]

45
[ 2834-23-3 ]
[ 7160-97-6 ]
2-chloro-1-(3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)-2,2-difluoroethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With dmap; triethylamine In dichloromethane at 0 - 20℃; for 12h; Inert atmosphere;

Reference： [1]Shi, Shi-Liang; Buchwald, Stephen L. [Angewandte Chemie - International Edition, 2015, vol. 54, # 5, p. 1646 - 1650][Angew. Chem., 2015, vol. 127, # 5, p. 1666 - 1670]

46
[ 7160-97-6 ]
7,7-difluoro-3,4-dihydro-2H-[1,4]oxazepino[2,3,4-hi]indol-6(7H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dmap; triethylamine / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 2: dicyclohexyl-(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / 20 h / 120 °C / Inert atmosphere; Schlenk technique; Sealed tube

Reference： [1]Shi, Shi-Liang; Buchwald, Stephen L. [Angewandte Chemie - International Edition, 2015, vol. 54, # 5, p. 1646 - 1650][Angew. Chem., 2015, vol. 127, # 5, p. 1666 - 1670]

47
[ 7160-97-6 ]
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(4-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 15 h / 100 °C 2: N-Bromosuccinimide / acetonitrile / 1 h / 0 °C 3: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 15 h / 90 °C

Reference： [1]Lynch, Stephen M.; Tafesse, Laykea; Carlin, Kevin; Ghatak, Parijat; Shao, Bin; Abdelhamid, Haissam; Kyle, Donald J. [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 1, p. 48 - 52]

48
[ 7160-97-6 ]
6-(5-(4-(trifluoromethyl)-phenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-8-yl)picolinamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 15 h / 100 °C 2: N-Bromosuccinimide / acetonitrile / 1 h / 0 °C 3: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 15 h / 90 °C 4: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / 1,2-dimethoxyethane; water / 3 h / 90 °C

Reference： [1]Lynch, Stephen M.; Tafesse, Laykea; Carlin, Kevin; Ghatak, Parijat; Shao, Bin; Abdelhamid, Haissam; Kyle, Donald J. [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 1, p. 48 - 52]

49
[ 7160-97-6 ]
C₁₆H₁₃BrF₃NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 15 h / 100 °C 2: N-Bromosuccinimide / acetonitrile / 1 h / 0 °C

Reference： [1]Lynch, Stephen M.; Tafesse, Laykea; Carlin, Kevin; Ghatak, Parijat; Shao, Bin; Abdelhamid, Haissam; Kyle, Donald J. [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 1, p. 48 - 52]

50
[ 455-13-0 ]
[ 7160-97-6 ]
C₁₆H₁₄F₃NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 100℃; for 15h;

Reference： [1]Lynch, Stephen M.; Tafesse, Laykea; Carlin, Kevin; Ghatak, Parijat; Shao, Bin; Abdelhamid, Haissam; Kyle, Donald J. [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 1, p. 48 - 52]

51
4-(2-cyclopropyl-5-oxazolyl)benzenesulfonyl chloride [ No CAS ]
[ 7160-97-6 ]
5-((4-(2-cyclopropanyloxazol-5-yl)phenyl)sulfonyl)-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With pyridine In dichloromethane at 20℃; for 2h;	4.6 General procedure for synthesis and purification of compounds BA-3(a-m), BA-3o and BA-4(a-b) General procedure: The precursor compound BA-1 was synthesized according to the reference methods [22], illustrated above in Chemistry section. Then BA-1(1.0 mmol) was added with compounds BA-2(1.2 mmol) and pyridine (2.0 mmol) in CH2Cl2 (5 mL), the reaction was stirred at room temperature for 2 h, and then purified by column chromatography (petroleum ether/ethyl acetate = 5:1) to obtain compounds BA-3(a-m), BA-3o and BA-4(a-b). 4.1.6 5-(4-(2-cyclopropyloxazol-5-yl)phenylsulfonyl)-2,3,4,5-tetrahydrobenzo[b] [1,4]oxazepine (BA-3a) White solid, yield 85%. M.p. 87-88 °C. 1H NMR (400 MHz, CDCl3) δ 7.69-7.56 (m, 4H), 7.52 (d, J = 8.0 Hz,1H), 7.29 (s, 1H), 7.23 (t, J = 8.0 Hz, 1H), 7.10 (t, J = 8.0 Hz, 1H), 6.97 (d, J = 8.0 Hz,1H), 4.03-3.67 (m, 4H), 2.13 (tt, J = 8.2, 4.4 Hz, 1H), 1.94-1.80 (m, 2H), 1.19-1.06(m, 4H). 13C NMR (100 MHz, CDCl3) δ 166.90, 156.54, 148.74, 139.62, 132.22, 131.92, 131.20, 129.39, 128.01, 124.45, 124.03, 123.65, 122.39, 70.88, 48.84, 29.38, 9.09, 8.65. HR-ESI-MS: Calcd for C21H20N2O4S [M+H]+: 397.12220; found: 397.12071.

Reference： [1]Yang, Jun; Yang, Simin; Zhou, Shanshan; Lu, Dongbo; Ji, Liyan; Li, Zhongjun; Yu, Siwang; Meng, Xiangbao [European Journal of Medicinal Chemistry, 2016, vol. 122, p. 488 - 496]

52
[ 95-55-6 ]
[ 109-64-8 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In N,N-dimethyl-formamide at 60℃;	4.1.2 General procedure for synthesis and purification of precursor compound BA-2(a-l) General procedure: To a solution of o-aminophenol (1.0 g, 9.2 mmol) in 10 mL DMF was added 1, 3-dibromopropane(1.4 ml, 13.8 mmol) and potassium carbonate (6.36 g, 4.6 mmol), the reaction mixture was refluxed overnight. After the reaction was finished monitored by TLC, the suspension was cooled down to room temperature and removed DMF in vacuum. Then extracted with ethyl acetate (3 × 10 mL) and brine (3 × 10 mL), dried over MgSO4, filtered and concentrated under vacuum. The crude product was future purified by column chromatography (petroleum ether/ethyl acetate = 15:1) to obtain precursors compounds BA-2(a-l), yields 45-92%.
	With potassium carbonate In N,N-dimethyl-formamide at 120℃;	5 Example 5 Compound 5a: 2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine o-aminophenol (1.0 g, 9.2 mmol), 1,3-dibromopropane (1.4 ml, 13.8 mmol), potassium carbonate (6.36 g) was dissolved in DMF (10 ml), and the reaction was continued overnight at 120°C. The reaction was completed. After that, it was left to stand at room temperature, concentrated to dryness (DMF), the residue was added with ethyl acetate, washed with saturated brine, and the organic layers were combined and dried over anhydrous magnesium sulfate. Column chromatography (Petroleum ether: Ethyl acetate = 15 : 1) Separated.

Reference： [1]Yang, Jun; Yang, Simin; Zhou, Shanshan; Lu, Dongbo; Ji, Liyan; Li, Zhongjun; Yu, Siwang; Meng, Xiangbao [European Journal of Medicinal Chemistry, 2016, vol. 122, p. 488 - 496]
[2]Current Patent Assignee: PEKING UNIVERSITY - CN105085504, 2018, B Location in patent: Paragraph 0167-0170

53
[ 7160-97-6 ]
(2S,4R)-4-(3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: acetic acid; titanium(IV) isopropylate; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 h / 20 °C / Cooling with ice 2.1: hydrogenchloride / 1,4-dioxane / 23 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.08 h 3.2: 3 h / 20 °C

Reference： [1]Current Patent Assignee: Novartis (w/o Sandoz); NOVARTIS AG - WO2016/142867, 2016, A1

54
[ 7160-97-6 ]
(2S,4R)-4-(3,4-dihydrobenzo[b][1,4] oxazepin-5 (2H)-yl)piperidine-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: acetic acid; titanium(IV) isopropylate; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 h / 20 °C / Cooling with ice 2: hydrogenchloride / 1,4-dioxane / 23 h / 20 °C

Reference： [1]Current Patent Assignee: Novartis (w/o Sandoz); NOVARTIS AG - WO2016/142867, 2016, A1

55
[ 7160-97-6 ]
1-(tert-butyl)-2-methyl-(S)-4-oxopiperidine-1,2-dicarboxylate [ No CAS ]
(2S,4R)-1-tert-butyl 2-methyl 4-(3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)piperidine-1,2-dicarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With titanium(IV) isopropylate; sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane at 20℃; for 20h; Cooling with ice;	4 Procedure for the preparation of 4a A solution of (S)-1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate la (480 mg, 1.9 mmol) in AcOH (2 mL) was treated with a solution of 2,3,4,5- tetrahydrobenzo[b][1,4]oxazepine (200 mg, 1.3 mmol) in DCE (2 mL), followed byTi(1PrO)4 (0.39 mL, 1.3 mmol). The mixture was cooled with iced water and then sodium triacetoxyborohydride (455 mg, 2.14 mmol) was added in three portions over 20 mm. The reaction mixture was warmed to RT and stirred for 20 h. After this time, the reaction mixture was concentrated in vacuo and the residue was partitioned between DCM (50 mL) and sat. NaHCO3 solution (25 mL). The organic solution was washed with brine (20 mL),dired over Na2SO4, filtered and concentrated in vacuo. The product was purified by silica gel chromatography (0-20% EtOAc in isohexane) to (2S,4R)-1-tert-butyl 2-methyl 4-(3,4- dihydrobenzo[b] [1 ,4]oxazepin-5(2H)-yl)piperidine- 1 ,2-dicarboxylate 4a (350 mg, 63%) as a colourless gum: m/z 391 [M+H] (ES) at R 2.44 mm (Method 1).

Reference： [1]Current Patent Assignee: Novartis (w/o Sandoz); NOVARTIS AG - WO2016/142867, 2016, A1 Location in patent: Page/Page column 63

56
(3S)-3-(2-bromophenyl)-3-[(tert-butoxy)carbonyl]amino}propanoic acid [ No CAS ]
[ 7160-97-6 ]
tert-butyl N-[(1S)-1-(2-bromophenyl)-3-oxo-3-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propyl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (3S)-3-(2-bromophenyl)-3-[(tert-butoxy)carbonyl]amino}propanoic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 18 - 25℃; for 0.0833333h; Stage #2: 2,3,4,5-tetrahydro-1,5-benzoxazepine In N,N-dimethyl-formamide for 18h;	Intermediate 22: tert-butyl N-[(lS)-l-(2-bromophenyl)-3-oxo-3-(2,3_>4,5-tetrahydro- 1 ,5-benzoxazepin-5-yl)propyI] carbamate HATU (798 mg, 2.100 mmol) was added to a solution of (3S)-3-(2-bromophenyl)-3- [(tert-butoxy)carbonyl]amino}propanoic acid (0.688 g, 2.00 mmol) and DIPEA (0.384 mL, 2.200 mmol) in DMF (5 mL) at room temperature. The mixture was stirred at room temperature for 5 minutes and 2,3,4,5-tetrahydrobenzo[b][l,4]oxazepine (0.298 g, 2.00 mmol) was added. The mixture was stirred until homogeneous and allowed to stand for 18h. The mixture was partitioned between water and EtOAc. The organic phase was dried (MgS04) and concentrated in vacuo. The resulting residue was purified by flashchromatography (20-50% EtOAc in petroleum ether on Silica) to afford the title compound. NMR (400 MHz, DMSO-efc) δ ppm 0.93 - 1.51 (m, 9 H), 1.67 - 1.98 (m, 2 H), 2.02 - 2.15 (m, 1 H), 2.31 - 2.45 (m, 1 H), 2.54 - 2.85 (m, 2 H), 3.60 - 3.81 (m, 1 H), 4.25 - 4.35 (m, 1 H), 4.53 - 4.67 (m, 1 H), 5.13 - 5.36 (m, 1 H), 6.98 - 7.40 (m, 7 H), 7.46 - 7.56 (m, 1 H)MS ES+: 475

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1 Location in patent: Page/Page column 55

57
[ 7160-97-6 ]
(3S)-3-amino-3-(2-bromophenyl)-1-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.08 h / 18 - 25 °C 1.2: 18 h 2.1: hydrogenchloride / methanol; 1,4-dioxane / 4 h

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1

58
[ 7160-97-6 ]
(3S)-3-amino-3-(2-cyclopropylphenyl)-1-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.08 h / 18 - 25 °C 1.2: 18 h 2.1: potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; toluene / 0.33 h / 120 °C / Microwave irradiation 2.2: 4 h

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1

59
[ 583050-93-5 ]
[ 7160-97-6 ]
N-[3-oxo-1-phenyl-3-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 18h;	1 Example 1: N-[3-oxo-l-phenyl-3-(2,3,4,5-tetrahydro-l,5-benzoxazepin-5- y I)propy I] acetamide HATU (0.096 g, 0.25 mmol) was added to a solution of 3-acetamido-3-phenylpropanoic acid (0.050 g, 0.24 mmol), DIPEA (0.046 mL, 0.27 mmol) and 2,3,4,5- tetrahydrobenzo[b][l,4]oxazepine (0.036 g, 0.24 mmol) in DMF (0.5 mL). The mixture was stirred and allowed to stand for 18h. The mixture was purified by reverse phase preparative HPLC to afford the title compound. NMR (400 MHz, DMSO-efe) 5 ppm 1.65 - 1.92 (m, 4 H), 2.60 - 2.84 (m, 3 H), 3.52 - 3.78 (m, 2 H), 3.93 - 4.42 (m, 1 H), 4.48 - 4.64 (m, 1 H), 5.15 - 5.28 (m, 1 H), 6.92 - 7.40 (m, 9 H), 8.11 - 8.25 (m, 1 H)MS ES+: 339

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1 Location in patent: Page/Page column 56

60
[ 7160-97-6 ]
[ 161024-80-2 ]
(3R)-3-amino-3-phenyl-1-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (R)-3-((tert-butoxycarbonyl)amino)-3-phenylpropanoic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 18 - 25℃; for 0.0833333h; Stage #2: 2,3,4,5-tetrahydro-1,5-benzoxazepine In N,N-dimethyl-formamide at 18 - 25℃; for 2h; Stage #3: With hydrogenchloride In 1,4-dioxane; N,N-dimethyl-formamide at 18 - 60℃; for 2h;	2 Example 2: (3R)-3-amino-3-phenyl-l-(2,3,4,5-tetrahydro-l,5-benzoxazepin-5- yl)propan-l-one HATU (0.120 g, 0.315 mmol) was added to a solution of (3R)-3-[(tert- butoxy)carbonyl]amino}-3-phenylpropanoic (0.080 g, 0.30 mmol) and DIPEA (0.058 mL, 0.33 mmol) in DMF (0.5 mL) at room temperature. The mixture was stirred and allowed to stand. After 5 min, 2,3,4,5-tetrahydrobenzo[b][l,4]oxazepine (0.045 g, 0.30 mmol) was added. The mixture was stirred at room temperature for 2h. HC1 (4M in dioxane) (0.750 mL, 3.00 mmol) was added and the reaction was stirred at room temperature for lh. The mixture was stirred at 60 °C for lh. The mixture was basified with NaOH (2M) and extracted with DCM. The organic phase was concentrated in vacuo and the residue was purified by reverse phase preparative HPLC to afford the title compound.1H NMR (400 MHz, DMSO-ifc) δ ppm 1.68 - 2.23 (m, 5 H), 2.64 - 2.83 (m, 1 H), 3.54 - 3.73 (m, 1 H), 4.05 - 4.69 (m, 4 H), 6.94 - 7.48 (m, 9 H)MS ES+: 297

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1 Location in patent: Page/Page column 56

61
[ 772-15-6 ]
[ 7160-97-6 ]
(3S)-3-phenyl-1-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)butan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (S)-2-phenylbutanoic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 18 - 25℃; for 0.0833333h; Stage #2: 2,3,4,5-tetrahydro-1,5-benzoxazepine In N,N-dimethyl-formamide for 2h;	36 Example 36: (3S)-3-phenyl-l-(2,34,5-tetrahydro-l,5-benzoxazepiii-5-yl)butaii-l-one HATU (0.12 g, 0.32 mmol) was added to a solution of (3S)-3-phenylbutanoic acid (49.3 mg, 0.30 mmol) and DIPEA (0.058 mL, 0.33 mmol) in DMF (1 mL) at room temperature. The mixture was stirred for 5 minutes. 2,3,4,5-tetrahydrobenzo[b][l,4]oxazepine (0.045 mg, 0.30 mmol) was added. The mixture was stirred until homogeneous and allowed to stand for 2h. The reaction mixture was purified by reverse phase preparative HPLC to afford the title compound.1H NMR (400 MHz, DMSO-fife) δ ppm 0.94 - 1.32 (m, 3 H), 1.68 - 1.82 (m, 1 H), 1.93 - 2.18 (m, 1 H), 2.26 - 2.49 (m, 2 H), 2.65 - 2.85 (m, 1 H), 2.93 - 3.25 (m, 1 H), 3.54 - 3.78 (m, 1 H), 4.05 - 4.43 (m, 1 H), 4.53 - 4.68 (m, 1 H), 6.88 - 7.39 (m, 9 H)MS ES+: 296

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1 Location in patent: Page/Page column 73; 74

62
[ 7160-97-6 ]
[ 171251-48-2 ]
tert-butyl N-[2,2-difluoro-3-oxo-1-phenyl-3-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)propyl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3-[(tert-butoxy)carbonyl]amino}-2,2-difluoro-3-phenylpropanoic acid With pyridine In N,N-dimethyl-formamide for 0.166667h; Inert atmosphere; Stage #2: 2,3,4,5-tetrahydro-1,5-benzoxazepine In N,N-dimethyl-formamide at 18 - 25℃; for 24h; Inert atmosphere;	33 Example 33: tert-butyl N-[2,2-difluoro-3-oxo-l-phenyl-3-(2,3,4,5-tetrahydro-l,5- benzoxazepin-5-yl)propyl] carbamate HATU (0.28 g, 0.730 mmol) was added to a solution of 3-((tert-butoxycarbonyl)amino)- 2,2-difluoro-3-phenylpropanoic acid (Intermediate 6, 0.20 g, 0.66 mmol) and pyridine (0.054 mL, 0.66 mmol) in DMF (1 n L) under nitrogen. After 10 min 2,3,4,5- tetrahydrobenzo[b][l,4]oxazepine (0.099 g, 0.66 mmol) was added. The reaction was stirred at room temperature for 24h. The crude reaction mixture was diluted with DCM (10 mL) and washed with saturated sodium bicarbonate solution. The organic phase was washed with water, dried (phase separator) and concentrated in vacuo. The crude product was purified by reverse phase preparative HPLC to afford the title compound. NMR (400 MHz, DMSO-ifc) δ ppm 1.25 - 1.43 (m, 9 H), 1.62 - 1.84 (m, 1 H), 2.78 - 2.93 (m, 1 H), 3.49 - 3.73 (m, 1 H), 3.81 - 4.15 (m, 2 H), 4.36 - 4.58 (m, 1 H), 5.35 - 5.56 (m, 1 H), 5.76 (s, 1 H), 7.01 - 7.16 (m, 3 H), 7.17 - 7.47 (m, 6 H)MS ES+: 433

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2017/222083, 2017, A1 Location in patent: Page/Page column 72

63
[ 6303-99-7 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 2.5 h 2: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / Heating / reflux

Reference： [1]Current Patent Assignee: ONO PHARMACEUTICAL CO LTD - EP1475368, 2004, A1

64
[ 491-37-2 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride; triethylamine / methanol / 16 h / 20 °C 2: 1 h / 130 °C 3: borane-THF / tetrahydrofuran / 4 h / 70 °C
	Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; pyridine / 1.5 h 2: diisobutylaluminium hydride / hexane; dichloromethane / 24 h / 5 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1.1: hydroxylamine hydrochloride; pyridine / 3 h / 20 °C 2.1: diisobutylaluminium hydride / hexane; dichloromethane / 2 h / 0 - 20 °C 2.2: 2 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: NEUROCRINE BIOSCIENCES INC - WO2008/124614, 2008, A1
[2]Antus, Sándor; Buglyó, Balázs; Chen, Yinghan; Kiss-Szikszai, Attila; Kurtán, Tibor; Li, Dehai; Mándi, Attila; Mátyus, Péter; Tóth, László; Tao, Lingxue; Vargáné, Dóra Szalóki; Zhang, Haiyan [Molecules, 2020, vol. 25, # 6]
[3]Guo, Zheng; Zhang, Zixue; Zhang, Yi; Wang, Guan; Huang, Ziyi; Zhang, Qinwei; Li, Jianqi [European Journal of Medicinal Chemistry, 2021, vol. 218]

65
[ 24541-01-3 ]
[ 7160-97-6 ]

Yield	Reaction Conditions	Operation in experiment
97%	With diisobutylaluminium hydride In hexane; dichloromethane at 5℃; for 24h; Inert atmosphere;	2,3-Dihydro-1,5-benzoxazepin-4(5H)-one (15): The solution of 13 (1.0 g, 6.13 mmol) in dry dichloromethane (60 mL) was cooled to 5 oC and added to DIBAL-H (40 mL, 1.0M in hexane) under argon atmosphere and the mixture was stirred for 24 h. The reaction mixture was diluted with ethyl-acetate (20 mL), and filtered through celite bench. The organic layer was dried over MgSO4, filtered and concentrated under reduced pressure to afford 15 as brown solid (883 mg, 97%, mp 48-52 oC). 1H NMR (400 MHz, CDCl3): δ= 1.98 (m, J = 5.6 Hz, 2H, 3-H), 3.19 (m, J = 5.6 Hz, 2 H, 4-H), 3.57(br s, 1 H, -NH), 4.07 (m, J = 5.6 Hz, 2 H, 2-H), 6.73 (dd, J = 8.8 Hz and 1.2 Hz, 1 H, 6-H), 6.76 (m, 1H, 7-H), 6.85 (m, 1 H, 8-H), 6.96 (dd, J = 9.2 Hz and 1.2 Hz, 1 H, 9-H). 13C NMR (100 MHz, CDCl3): δ= 31.9 (C-3), 45.9 (C-4), 71.4 (C-2), 119.5 (C-9), 120.7 (C-6), 121.8 (C-8), 123.3 (C-7), 142.0 (C-6a), 150.1(C-9a). IR (KBr): 1053, 1250, 1595, 2952, 3282. HRMS-ESI (m/z): [M + Na]+ calc’d for C9H11NONa,172.074; found: 172.074.

Reference： [1]Antus, Sándor; Buglyó, Balázs; Chen, Yinghan; Kiss-Szikszai, Attila; Kurtán, Tibor; Li, Dehai; Mándi, Attila; Mátyus, Péter; Tóth, László; Tao, Lingxue; Vargáné, Dóra Szalóki; Zhang, Haiyan [Molecules, 2020, vol. 25, # 6]

66
[ 7160-97-6 ]
5-(2,3-dihydro-1H,8H-[1,4]oxazepino[2,3,4-de]acridin-8-yl)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium diacetate; dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; caesium carbonate; tetrabutylammomium bromide / 1,4-dioxane / 18 h / Reflux; Inert atmosphere 2: magnesium sulfate / chloroform / 240 h

Reference： [1]Antus, Sándor; Buglyó, Balázs; Chen, Yinghan; Kiss-Szikszai, Attila; Kurtán, Tibor; Li, Dehai; Mándi, Attila; Mátyus, Péter; Tóth, László; Tao, Lingxue; Vargáné, Dóra Szalóki; Zhang, Haiyan [Molecules, 2020, vol. 25, # 6]

67
[ 7160-97-6 ]
[2-(3,4-dihydro-1,5-benzoxazepin-5(2H)-yl)benzylidene]propanedinitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium diacetate; dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; caesium carbonate; tetrabutylammomium bromide / 1,4-dioxane / 18 h / Reflux; Inert atmosphere 2: N,N-dimethylammonium chloride / 48 h

Reference： [1]Antus, Sándor; Buglyó, Balázs; Chen, Yinghan; Kiss-Szikszai, Attila; Kurtán, Tibor; Li, Dehai; Mándi, Attila; Mátyus, Péter; Tóth, László; Tao, Lingxue; Vargáné, Dóra Szalóki; Zhang, Haiyan [Molecules, 2020, vol. 25, # 6]

68
[ 7160-97-6 ]
[ 6630-33-7 ]
2-(3,4-dihydro-1,5-benzoxazepin-5(2H)-yl)benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tetrabutylammomium bromide; palladium diacetate; caesium carbonate In 1,4-dioxane for 18h; Reflux; Inert atmosphere;	2-(3,4-Dihydro-1,5-benzoxazepin-5(2H)-yl)benzaldehyde (4): To the stirred solution of 15(100 mg, 0.67 mmol) in dry 1,4-dioxane (4 mL), Pd(OAc)2 (11 mg, 0.05 mmol), 2-dicyclohexylphosphino-2',6'-dimetoxybiphenyl (28 mg, 0.07 mmol), Cs2CO3 (328 mg, 1.00 mmol) and 2-bromobenzaldehyde (0.12 mL, 1.00 mmol) were added and the mixture was refluxed for 18 h under argon atmosphere. The reaction mixture was concentrated under reduced pressure and residue was purified by column chromatography on silica gel (hexane/EtOAc 8:1) to give 4 as yellow solid(97 mg, 87%, mp 89-92 o C). 1H NMR (400 MHz, CDCl3): δ= 2.07 (m, J = 5.6 Hz, 2H, 3-H), 3.83 (m,J = 5.6 Hz, 2 H, 4-H), 4.24 (m, J = 5.6 Hz, 2 H, 2-H), 6.52 (dd, J = 9.2 Hz and 1.2 Hz, 1 H, 9-H), 6.79 (m,1H, 7-H), 6.88 (m, 1 H, 8-H), 7.01 (dd, J = 9.2 Hz and 1.2 Hz, 1 H, 6-H), 7.17 (m, J = 7.2 Hz, 1 H, 40-H),7.25 (d, J = 8.4 Hz, 1 H, 60-H), 7.56 (m, 1 H, 50-H), 7.81 (dd, J = 8.4 Hz and 1.2 Hz, 1 H, 30-H), 10.14 (s,1H, -CHO). 13C NMR (100 MHz, CDCl3): δ= 29.9 (C-3), 52.6 (C-4), 70.1 (C-2), 121.9 (C-9), 123.4 (C-6),123.5 (C-60), 123.6 (C-40), 124.0 (C-8), 124.7 (C-7), 129.1 (C-30), 129.9 (C-20), 134.8 (C-50), 142.6 (C-6a),152.2 (C-90), 152.3 (C-10), 190.8 (CHO). IR (KBr): 1059, 1251, 1455, 1686. HRMS-ESI (m/z): [M + Na]+calc’d for C16H15NO2Na, 276.100; found: 276.095.

Reference： [1]Antus, Sándor; Buglyó, Balázs; Chen, Yinghan; Kiss-Szikszai, Attila; Kurtán, Tibor; Li, Dehai; Mándi, Attila; Mátyus, Péter; Tóth, László; Tao, Lingxue; Vargáné, Dóra Szalóki; Zhang, Haiyan [Molecules, 2020, vol. 25, # 6]

69
[ 7160-97-6 ]
4-((3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)methyl)-N-hydroxybenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 4 h / 85 °C 2: hydroxylamine hydrochloride; potassium hydroxide / methanol / 3 h / 20 °C / Cooling with ice

Reference： [1]Guo, Zheng; Zhang, Zixue; Zhang, Yi; Wang, Guan; Huang, Ziyi; Zhang, Qinwei; Li, Jianqi [European Journal of Medicinal Chemistry, 2021, vol. 218]

70
[ 2417-72-3 ]
[ 7160-97-6 ]
methyl 4-((3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)methyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With potassium carbonate In acetonitrile at 85℃; for 4h;	4.1.2. General produce for the preparation of N-hydroxybenzamide General procedure: To a stirred solution of 2,3,4,5-tetrahydro-1H-benzoazepine (1equiv) in CH3CN, K2CO3 (1.5 equiv) and methyl 4-(bromomethyl)benzoate (1.05 equiv) were added. Then the reaction mixture washeated under reflux at 85 C for 4 h.After that, the mixturewas cooledto room temperature and then poured into ice water. Sometimesproducts crystallized that could be filtered directly for the next step.Otherwise, the mixture was extracted by EtOAc and purified by columnchromatography to yield corresponding intermediates.Hydroxylamine hydrochloride (1 equiv) and potassium hydroxide(1.1 equiv) were separately dissolved in methanol and thenmixed in an ice bath to ensure complete precipitation of potassiumchloride. The freshly prepared NH2OH methanol solution was obtainedafter direct filtration and saved in low temperature. Theintermediate methyl benzoate of the last step was added to NH2OHmethanol solution (10 equiv) and stirred for about 3 h at roomtemperature. After the solvent was removed under reduced pressure,the mixture was neutralized with 10% AcOH solution. Thenthe mixture was extracted by CH2Cl2, and the organic layer wasconcentrated under reduced pressure. The residue was recrystallizedin aqueous ethanol to obtained designed compounds.

Reference： [1]Guo, Zheng; Zhang, Zixue; Zhang, Yi; Wang, Guan; Huang, Ziyi; Zhang, Qinwei; Li, Jianqi [European Journal of Medicinal Chemistry, 2021, vol. 218]

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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CAS No. :	7160-97-6	MDL No. :	MFCD09832134
Formula :	C₉H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYLJXJSMGIOVIK-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	577752
Synonyms :

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.87
TPSA :	21.26 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.73

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Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Log S (ESOL) :	-2.43
Solubility :	0.548 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.23 mg/ml ; 0.00825 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.149 mg/ml ; 0.001 mol/l
Class :	Soluble

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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[ CAS No. 7160-97-6 ] {[proInfo.proName]}

Quality Control of [ 7160-97-6 ]

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[ 7160-97-6 ] Synthesis Path-Downstream 1~70

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