[ CAS No. 883984-95-0 ]

Name: 883984-95-0|Benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate|95%
Brand: Ambeed
SKU: A192101
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Quality Control of [ 883984-95-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 883984-95-0 ]

Product Details of [ 883984-95-0 ]

CAS No. :	883984-95-0	MDL No. :	MFCD19703288
Formula :	C₁₉H₁₈ClN₃O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTFWVGMXDFRSMY-UHFFFAOYSA-N
M.W :	387.82	Pubchem ID :	59165781
Synonyms :

Calculated chemistry of [ 883984-95-0 ]

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.6
TPSA :	80.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0231 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0154 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000548 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

Safety of [ 883984-95-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 883984-95-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 883984-95-0 ]
Downstream synthetic route of [ 883984-95-0 ]

[ 883984-95-0 ] Synthesis Path-Upstream 1~5

1
[ 883984-95-0 ]
[ 753440-87-8 ]

Reference： [1] Patent: WO2007/16087, 2007, A2, . Location in patent: Page/Page column 49; 66
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 22, p. 6368 - 6372
[3] Patent: WO2006/41830, 2006, A2, . Location in patent: Page/Page column 55
[4] Patent: WO2006/44504, 2006, A1, . Location in patent: Page/Page column 80
[5] Patent: WO2006/99268, 2006, A2, . Location in patent: Page/Page column 66

2
[ 19099-93-5 ]
[ 159603-71-1 ]
[ 883984-95-0 ]

Yield	Reaction Conditions	Operation in experiment
54%	Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at -78℃; for 2.83333 h; Inert atmosphere Stage #2: at -78 - 40℃; Inert atmosphere Stage #3: With water; sodium hydrogencarbonate In tetrahydrofuran	Step 2: benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d][1,3]-oxazin]-1-carboxylate Under a nitrogen atmosphere 26 mL (1734 mmol) N,N,N,N-tetramethylenethylenediamine in 180 mL THF were cooled to -20° C. and 70 mL (175 mmol) of a 2.5 molar butyllithium solution were added within 10 min. After 30 minutes' stirring the reaction mixture was cooled to -78° C. and at this temperature 17.8 g (78.0 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were added dropwise within 20 min. The reaction mixture was stirred for 2.5 h at -78° C. and then 27.2 g (116.7 mmol) benzyl 4-oxo-piperidine-1-carboxylate in 60 mL THF were added within 10 min. After another hour's stirring at -78° C. the reaction mixture was first of all heated to RT and then stirred for 18 h at 40° C. Then the reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then the reaction mixture was extracted several times with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc 1/1, the precipitate formed was suction filtered, washed with PE/ETOAc 1/1 and dried. Yield: 16.4 g (54percent of theoretical) ESI-MS: m/z=388 (M+H)⁺ R_t(HPLC): 1.57 min (method C)
54%	Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at -78℃; for 2.5 h; Inert atmosphere Stage #2: at -78 - 40℃; for 19 h;	Step 2: benzyl-7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidin-4,4'-pyrido[2,3d][1,3]oxazin]-1-carboxylate; Under a nitrogen atmosphere 26.0 mL (173 mmol) N,N,N,N-tetramethylene-ethylenediamine in 180 mL THF were cooled to -20° C. and combined with 70.0 mL (175 mmol) 2.5 M butyllithium solution. After 30 minutes' stirring the reaction mixture was cooled to -78° C., and at this temperature 17.8 g (78.0 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were slowly added dropwise. The reaction mixture was stirred for 2.5 h at -78° C. and then combined with 27.2 g (117 mmol) Cbz-protected piperidone in 60 mL of THF. After one hour at -78° C. the mixture was heated to RT and then stirred for 18 h at 40° C. The reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then it was extracted with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc (1/1), the precipitate formed was suction filtered, washed with PE/EtOAc (1/1) and dried.Yield: 16.4 g (54percent of theoretical)ESI-MS: m/z=388 (M+H)⁺ R_t(HPLC): 1.57 min (method B)
54%	With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at -78 - 40℃; Inert atmosphere	Step 2: benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d]-[1,3]oxazine]-1-carboxylate Under a nitrogen atmosphere 26 mL (173.39 mmol) N,N,N,N-tetramethylenethylene-diamine in 180 mL THF were cooled to -20° C. and within 10 min 70 mL (175 mmol) of a 2.5 molar butyllithium solution were added. After 30 minutes' stirring the reaction mixture was cooled to -78° C. and at this temperature 17.84 g (78.00 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were added dropwise within 20 min. The reaction mixture was stirred for 2.5 h at -78° C. and then combined with 27.22 g (116.70 mmol) Z-piperidone in 60 mL THF within 10 min. After a further hour's stirring at -78° C. the reaction mixture was first of all heated to RT and then stirred for 18 h at 40° C. Then the reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then the reaction mixture was extracted several times extracted with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc 1/1, the precipitate formed was suction filtered, washed with PE/ETOAc 1/1 and dried.Yield: 16.40 g (54percent of theoretical)ESI-MS: m/z=388 (M+H)⁺ R_t(HPLC): 1.57 min (method C)

Reference： [1] Patent: US2011/21500, 2011, A1, . Location in patent: Page/Page column 45-46
[2] Patent: US2011/172218, 2011, A1, . Location in patent: Page/Page column 29-30
[3] Patent: US2012/149698, 2012, A1, . Location in patent: Page/Page column 26
[4] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 22, p. 6368 - 6372
[5] Patent: WO2006/41830, 2006, A2, . Location in patent: Page/Page column 55
[6] Patent: WO2006/44504, 2006, A1, . Location in patent: Page/Page column 79
[7] Patent: WO2006/99268, 2006, A2, . Location in patent: Page/Page column 65-66
[8] Patent: US2018/50992, 2018, A1, . Location in patent: Paragraph 1392

3
[ 19099-93-5 ]
[ 883984-95-0 ]

Reference： [1] Patent: WO2007/16087, 2007, A2, . Location in patent: Page/Page column 49; 66

4
[ 45644-21-1 ]
[ 883984-95-0 ]

Reference： [1] Patent: US2011/172218, 2011, A1,
[2] Patent: US2012/149698, 2012, A1,
[3] Patent: US2018/50992, 2018, A1,

5
[ 883984-95-0 ]
[ 1038866-44-2 ]

Yield	Reaction Conditions	Operation in experiment
50%	With hydrogen In ethanol at 20℃; for 9 h;	Step 3: spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride 16.4 g (42.4 mmol) benzyl 7'-chloro-2'-oxo-1'.2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d][1,3]oxazine]-1-carboxylate and 2.00 g palladium(Pd/C 10percent) in 500 mL EtOH were hydrogenated in a hydrogen atmosphere for 6 h at RT. Then another 1.0 g palladium (Pd/C 10percent) were added the mixture was hydrogenated for a further 3 h at RT in a hydrogen atmosphere. After filtration of the reaction mixture the solvent was eliminated in vacuo. The residue was triturated with EtOH, the precipitate formed was suction filtered, washed with EtOH and dried. Yield: 5.40 g (50percent of theoretical) ESI-MS: m/z=220 (M+H)⁺ R_t(HPLC): 0.90 min (method C)
50%	With hydrogen In ethanol at 20℃; for 9 h;	Step 3: spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride 16.40 g (0.04 mol) benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d]-[1,3]oxazine]-1-carboxylate and 2.00 g palladium(Pd/C 10percent) in 500 mL EtOH were hydrogenated for 6 h at RT in a hydrogen atmosphere. Then 1 g of palladium (Pd/C 10percent) were additionally added and the mixture was hydrogenated for a further 3 h at RT in a hydrogen atmosphere. After filtration of the reaction mixture the solvent was eliminated in vacuo. The residue was triturated with EtOH, the precipitate formed was suction filtered, washed with EtOH and dried in the drying cupboard for 3 h at 50° C.Yield: 5.40 g (50percent of theoretical)ESI-MS: m/z=220 (M+H)⁺ R_t(HPLC): 0.90 min (method C)

Reference： [1] Patent: US2011/21500, 2011, A1, . Location in patent: Page/Page column 46
[2] Patent: US2012/149698, 2012, A1, . Location in patent: Page/Page column 26

[ 883984-95-0 ] Synthesis Path-Downstream 1~10

1
[ 19099-93-5 ]
[ 883984-95-0 ]

Yield	Reaction Conditions	Operation in experiment
		To a -20 0C solution of N,N,N',N'-tetramethylethylenediamine (0.335 g, 2.89 mmol) in TEtaF (1 mL) was added n-butyllithium (2.5M, 1.15 rnL, 2.89 mmol) over 10 min. After 30 min, the mixture was cooled to -78 0C and tert-butyl (6-chloropyridin-2-yl)carbamate (0.300 g, 1.31 mmol) in TEDF (0.8 mL) was added over 15 min. After Ih, the reaction was warmed to -50 0C, stirred for 2h and then N-benxyloxycarbonyl-4-piperidinone (0.459 g, 1.97 mmol) in TEtaF (1 mL) was added over 10 min. The reaction was allowed to warm to room temperature and then stirred for 24 h. A solution of saturated aqueous NaEtaCOs was added and the mixture extracted with EtOAc (3x). The combined organic layers were washed with H2O, brine, dried over MgStheta4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel chromatography, eluting with a gradient of 25 to 50% ethyl acetate: hexane to give the title compound (0.160 g). MS: m/z = 338.0 (M + 1).

Reference： [1]Patent: WO2007/16087,2007,A2 .Location in patent: Page/Page column 49; 66

2
[ 883984-95-0 ]
[ 753440-87-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 24h;	10% Palladium on carbon (300 mg) was added to a solution of benzyl 7'-chloro-2'-oxo- r,2'-dihydro-lH-spiro[piperidme-4,4'-pyrido[2,3-(i][l,3]oxazine]-l-carboxylate (1.85 g, 1.77 mmol) in EtOH (250 mL). The reaction vessel was evacuated and back-filled with nitrogen (3x), then back-filled with hydrogen (1 atm). After 24 h, the mixture was filtered though celite and concentrated to give the title compound (1.07 g). MS: m/z = 220.1 (M + 1). lEta NMR (500 MHz, CD3OD) delta 8.26 (dd, J=1.7, 5.0 Hz, IH), 7.69 (dd, J=I.6, 7.7 Hz, IH), 7.16 (dd, J=5.0, 7.7 Hz, IH), 3.49-3.42 (m, 4H), 2.38-2.25 (m, 4H).
	With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 24h;	Step C. Spirorpiperidine-4.4'-pyridor2.3-c?\|'L31oxazin1-2'(rH)-one; 10% Palladium on carbon (300 mg) was added to a solution of benzyl 7'-chloro-2'-oxo- r,2'-dihydro-lH-spiro[piperidine-4,4'-pyrido[2,3-(f][l,3]oxazine]-l-carboxylate (1.85 g, 1.77 mmol) in EtOH (250 mL). The reaction vessel was evacuated and back-filled with nitrogen (3x), then back-filled with hydrogen (1 atm). After 24 h, the mixture was filtered though celite and concentrated to give the title compound (1.07 g). MS 220.1 (M + 1). lEta NMR (500 MHz, CD3OD) delta 8.26 (dd, J=I.7, 5.0 Hz,IH), 7.69 (dd, 3=1.6, 7.7 Hz, IH), 7.16 (dd, J=5.0, 7.7 Hz, IH), 3.49-3.42 (m, 4H), 2.38-2.25 (m, 4H).
	With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 28h;	Step C. Spirorpiperidine-4.4'-pyridor2.3-^ [1.31oxazinl-2'f 1 'ifl-one; Palladium (10% on carbon ;1.5 g) was added to a solution of benzyl 7'-chloro-2'- oxo- 1 ',2'-dibydro- 1 /f-spiro [piperidine-4,4l-pyrido [2,3 -d [ 1 ,3 ] oxazine] - 1 -carboxylate (3.01 g, 7.76 mmol) in ethanol (150 niL). The reaction vessel was evacuated and back-filled with nitrogen (3x), then back-filled with hydrogen (1 atm). After 24 h, additional palladium (10% on carbon; 0.5 g) was added. After 4 h, the mixture was filtered through celite and concentrated to give the title compound (1.62 g). MS 220.1 (M+l). lH NMR (500 MHz, CD3OD) delta 8.26 (dd, J= 1.7, 5.0 Hz, IH), 7.69 (dd, J= 1.6, 7.7 Hz, IH), 7.16 (dd, J= 5.0, 7.7 Hz, IH), 3.49-3.42 (m, 4H), 2.38-2.25 (m, 4H).

With hydrogen;palladium 10% on activated carbon; In ethanol; under 760.051 Torr; for 24h;

10% Palladium on carbon (300 mg) was added to a solution of benzyl 7'-chloro-2'-oxo- r,2'-dihydro-lH-spiro[piperidine-4,4'-pyrido[2,3-T|[l,3]oxazine]-l-carboxylate (1.85 g, 1.77 mmol) in EtOH (250 mL). The reaction vessel was evacuated and back-filled with nitrogen (3x), then back-filled with hydrogen (1 atm). After 24 h, the mixture was filtered though celite and concentrated to give the title compound (1.07 g). MS 220.1 (M + 1). lEta NMR (500 MHz, CD3OD) delta 8.26 (dd, J=I.7, 5.0 Hz,IH), 7.69 (dd, J=I.6, 7.7 Hz, IH), 7.16 (dd, J=5.0, 7.7 Hz, IH), 3.49-3.42 (m, 4H), 2.38-2.25 (m, 4H).

Reference： [1]Patent: WO2007/16087,2007,A2 .Location in patent: Page/Page column 49; 66
[2]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6368 - 6372
[3]Patent: WO2006/41830,2006,A2 .Location in patent: Page/Page column 55
[4]Patent: WO2006/44504,2006,A1 .Location in patent: Page/Page column 80
[5]Patent: WO2006/99268,2006,A2 .Location in patent: Page/Page column 66

3
[ 883984-95-0 ]
[ 74-88-4 ]
[ 885031-88-9 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium hexamethyldisilazane; In N,N-dimethyl-formamide; for 2h;	INTERMEDIATE 13 r-Methylspiro[piperidine-4,4'-pyridor2.3-6?[l,31oxazinl-2Yrff)-oneStep A. Benzyl 7'-chloro-r-methyl-2'-oxo-r.2'-dihydro-lH-spiro[piperidine-4,4'-pyrido[2,3- d [1 ,3"\|oxazine]-l -carboxylate; To a 0 C solution of benzyl 7'-chloro-2'-oxo-ll,2'-dihydro-lH-spiro[piperidine- 4,4'-pyrido[2,3-<^[l,3]oxazine]-l-carboxylate (0.56 g, 1.43 mmol) in DMF (14 niL) was added lithium bis(trimethylsilyl)amide (2.86 mL of IM solution, 2.86 mmol) followed by methyl iodide (0.11 mL, 2.28 mmol). After Ih, more methyl iodide was added (0.55 mL, 1.14 mmol). After a further Ih, the reaction was diluted with EtOAc, extracted with water (3x) and brine, dried over MgSO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel chromatography, eluting with a gradient of 0 to 4% methanol : dichloromethane to give the title compound (0.47 g). MS 402.0 (M + 1).

Reference： [1]Patent: WO2006/44504,2006,A1 .Location in patent: Page/Page column 80

4
[ 883984-95-0 ]
[ 107-30-2 ]
[ 885031-90-3 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium hexamethyldisilazane; In N,N-dimethyl-formamide; at 0℃; for 0.5h;	INTERMEDIATE 16 r-(Methoxymethvnspirorpiperidine-4.4'-pyrido[2.3-(iiri.31oxazinl-2riy)-one Step A. Benzyl 7'-chloro-l'-('methoxymethyl)-2'-oxo-r,2'-dihvdro-lH-spiro[piperidme-4,4'- pyridor2.3-<J] [1 ,3]oxazine1-l -carboxylate; To a 0 C solution of benzyl 7'-chloro-2l-oxo-r,2'-dihydro-lH"-spiro[piperidine- 4,4'-pyrido[2,3-<f][l,3]oxazine]-l-carboxylate (0.20 g, 0.51 mmol) in DMF (4 mL) was added EPO <DP n="83"/>lithium bis(trimethylsilyl)amide (2.86 niL of IM solution, 2.86 mmol) followed by chloromethyl methyl ether (0.094 mL, 1.01 mmol). After 0.5 h, the reaction was diluted with EtOAc, extracted with water (3x) and brine, dried over MgSO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel chromatography, eluting with a gradient of 0 to 20% ethyl acetate : dichloromethane to give the title compound (0.21 g). MS 432.1 (M + 1).

Reference： [1]Patent: WO2006/44504,2006,A1 .Location in patent: Page/Page column 81-82

5
[ 19099-93-5 ]
[ 159603-71-1 ]
[ 883984-95-0 ]

Yield	Reaction Conditions	Operation in experiment
54%		Step 2: benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d][1,3]-oxazin]-1-carboxylate Under a nitrogen atmosphere 26 mL (1734 mmol) N,N,N,N-tetramethylenethylenediamine in 180 mL THF were cooled to -20 C. and 70 mL (175 mmol) of a 2.5 molar butyllithium solution were added within 10 min. After 30 minutes' stirring the reaction mixture was cooled to -78 C. and at this temperature 17.8 g (78.0 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were added dropwise within 20 min. The reaction mixture was stirred for 2.5 h at -78 C. and then 27.2 g (116.7 mmol) benzyl 4-oxo-piperidine-1-carboxylate in 60 mL THF were added within 10 min. After another hour's stirring at -78 C. the reaction mixture was first of all heated to RT and then stirred for 18 h at 40 C. Then the reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then the reaction mixture was extracted several times with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc 1/1, the precipitate formed was suction filtered, washed with PE/ETOAc 1/1 and dried. Yield: 16.4 g (54% of theoretical) ESI-MS: m/z=388 (M+H)+ Rt(HPLC): 1.57 min (method C)
54%		Step 2: benzyl-7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidin-4,4'-pyrido[2,3d][1,3]oxazin]-1-carboxylate; Under a nitrogen atmosphere 26.0 mL (173 mmol) N,N,N,N-tetramethylene-ethylenediamine in 180 mL THF were cooled to -20 C. and combined with 70.0 mL (175 mmol) 2.5 M butyllithium solution. After 30 minutes' stirring the reaction mixture was cooled to -78 C., and at this temperature 17.8 g (78.0 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were slowly added dropwise. The reaction mixture was stirred for 2.5 h at -78 C. and then combined with 27.2 g (117 mmol) Cbz-protected piperidone in 60 mL of THF. After one hour at -78 C. the mixture was heated to RT and then stirred for 18 h at 40 C. The reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then it was extracted with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc (1/1), the precipitate formed was suction filtered, washed with PE/EtOAc (1/1) and dried.Yield: 16.4 g (54% of theoretical)ESI-MS: m/z=388 (M+H)+ Rt(HPLC): 1.57 min (method B)
54%	With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at -78 - 40℃;Inert atmosphere;	Step 2: benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d]-[1,3]oxazine]-1-carboxylate Under a nitrogen atmosphere 26 mL (173.39 mmol) N,N,N,N-tetramethylenethylene-diamine in 180 mL THF were cooled to -20 C. and within 10 min 70 mL (175 mmol) of a 2.5 molar butyllithium solution were added. After 30 minutes' stirring the reaction mixture was cooled to -78 C. and at this temperature 17.84 g (78.00 mmol) tert-butyl (6-chloro-pyridin-2-yl)-carbamate in 120 mL THF were added dropwise within 20 min. The reaction mixture was stirred for 2.5 h at -78 C. and then combined with 27.22 g (116.70 mmol) Z-piperidone in 60 mL THF within 10 min. After a further hour's stirring at -78 C. the reaction mixture was first of all heated to RT and then stirred for 18 h at 40 C. Then the reaction mixture was decomposed by the dropwise addition of 150 mL saturated sodium hydrogen carbonate solution. Then the reaction mixture was extracted several times extracted with DCM. The combined organic phases were washed with water, dried and evaporated down. The residue was triturated with PE/EtOAc 1/1, the precipitate formed was suction filtered, washed with PE/ETOAc 1/1 and dried.Yield: 16.40 g (54% of theoretical)ESI-MS: m/z=388 (M+H)+ Rt(HPLC): 1.57 min (method C)

		Step B. Benzyl T-chloro^'-oxo-l'^'-dihvdro-lH-spirorpiperidine^^'-pyridopj-difUloxazine]-.- carboxylate; To a -20 0C solution of N,N,N',N'-tetramethylethylenediamine (0.335 g, 2.89 mmol) in TEtaF (1 mL) was added n-butyllithium (2.5M, 1.15 mL, 2.89 mmol) over 10 min. After 30 min, the mixture was cooled to -78 0C and fe/t-butyl (6-chloropyridin-2-yl)carbamate (0.300 g, 1.31 mmol) in TEtaF (0.8 mL) was added over 15 min. After Ih, the reaction was warmed to -50 0C, stirred for 2h and then N-benxyloxycarbonyl-4-piperidinone (0.459 g, 1.97 mmol) in TEtaF (1 mL) was added over 10 min. The reaction was allowed to warm to room temperature and then stirred for 24 h. A solution of saturated aqueous NaEtaCU3 was added and the mixture extracted with EtOAc (3x). The combined organic layers were washed with H2O, brine, dried over MgSC>4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel chromatography, eluting with a gradient of 25 to 50% ethyl acetate: hexane to give the title compound (0.160 g). MS: mlz = 338.0 (M + 1).
		Step B. Ben2yl 7'-chloro-2'-oxo-r,2'-dihydro-lH-spiro[piperidine-4,4'-pyrido[2,3-
		To a -20 0C solution of N,N,N',N'-tetraniethylethylenediamine (0.335 g, 2.89 mmol) in THF (1 mL) was added n-butyllithium (2.5M, 1.15 mL, 2.89 mmol) over 10 min. After 30 min, the mixture was cooled to -78 0C and tert-butyl (6-chloropyridin-2-yl)carbamate (0.300 g, 1.31 mmol) in THF (0.8 mL) was added over 15 min. After Ih, the reaction was warmed to -50 0C, stirred for 2h and then N-benxyloxycarbonyl-4-piperidinone (0.459 g, 1.97 mmol) in THF (1 mL) was added over 10 min. The reaction was allowed to warm to room temperature and then stirred for 24 h. A solution of saturated aqueous NaHCO3 was added and the mixture extracted with EtOAc (3x). The combined organic layers were washed with H2O, brine, dried over MgStheta4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel chromatography, eluting with a gradient of 25 to 50% ethyl acetate: hexane to give the title compound (0.160 g). MS: mlz = 338.0 (M + 1).
		n-Butyllithium is added dropwise to a solution at -20 C. of N,N,N',N'-tetramethylethylenediamine in tetrahydrofuran. After stirring for thirty minutes, the mixture is cooled to -78 C. and a solution of (6-chloro-pyridin-2-yl)-tert-butyl carbamate in tetrahydrofuran is added. The reaction is maintained at -50 C. for two hours and then a solution of 4-oxo-piperidine-1-benzyl carboxylate in tetrahydrofuran is added dropwise. The reaction mixture is brought back to room temperature slowly and then heated at 40 C. for 18 hours. The reaction mixture is hydrolysed with a saturated aqueous solution of sodium hydrogen carbonate and then diluted with dichloromethane. The product is extracted with dichloromethane, the organic phases are combined, washed once with water and then dried over magnesium sulphate, filtered and concentrated under vacuum. The crude product is chromatographed on silica gel eluted with a heptane/ethyl acetate mixture, 70/30 and then 50/50. 7'-chloro-2'-oxo-1',2'-dihydro-1H-spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-benzyl carboxylate is obtained in the form of a yellow solid.

Reference： [1]Patent: US2011/21500,2011,A1 .Location in patent: Page/Page column 45-46
[2]Patent: US2011/172218,2011,A1 .Location in patent: Page/Page column 29-30
[3]Patent: US2012/149698,2012,A1 .Location in patent: Page/Page column 26
[4]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6368 - 6372
[5]Patent: WO2006/41830,2006,A2 .Location in patent: Page/Page column 55
[6]Patent: WO2006/44504,2006,A1 .Location in patent: Page/Page column 79
[7]Patent: WO2006/99268,2006,A2 .Location in patent: Page/Page column 65-66
[8]Patent: US2018/50992,2018,A1 .Location in patent: Paragraph 1392

6
[ 883984-95-0 ]
[ 1038866-44-2 ]

Yield	Reaction Conditions	Operation in experiment
50%	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 9h;	Step 3: spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride 16.4 g (42.4 mmol) benzyl 7'-chloro-2'-oxo-1'.2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d][1,3]oxazine]-1-carboxylate and 2.00 g palladium(Pd/C 10%) in 500 mL EtOH were hydrogenated in a hydrogen atmosphere for 6 h at RT. Then another 1.0 g palladium (Pd/C 10%) were added the mixture was hydrogenated for a further 3 h at RT in a hydrogen atmosphere. After filtration of the reaction mixture the solvent was eliminated in vacuo. The residue was triturated with EtOH, the precipitate formed was suction filtered, washed with EtOH and dried. Yield: 5.40 g (50% of theoretical) ESI-MS: m/z=220 (M+H)+ Rt(HPLC): 0.90 min (method C)
50%	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 9h;	Step 3: spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride 16.40 g (0.04 mol) benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3d]-[1,3]oxazine]-1-carboxylate and 2.00 g palladium(Pd/C 10%) in 500 mL EtOH were hydrogenated for 6 h at RT in a hydrogen atmosphere. Then 1 g of palladium (Pd/C 10%) were additionally added and the mixture was hydrogenated for a further 3 h at RT in a hydrogen atmosphere. After filtration of the reaction mixture the solvent was eliminated in vacuo. The residue was triturated with EtOH, the precipitate formed was suction filtered, washed with EtOH and dried in the drying cupboard for 3 h at 50 C.Yield: 5.40 g (50% of theoretical)ESI-MS: m/z=220 (M+H)+ Rt(HPLC): 0.90 min (method C)

Reference： [1]Patent: US2011/21500,2011,A1 .Location in patent: Page/Page column 46
[2]Patent: US2012/149698,2012,A1 .Location in patent: Page/Page column 26

7
[ 883984-95-0 ]
[ 1146565-85-6 ]

Reference： [1]Patent: US2011/172218,2011,A1

8
[ 883984-95-0 ]
spiro[piperidin-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 9h;	Step 3: Spiro[piperidin-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one hydrochloride; 16.4 g (42.0 mmol) benzyl-7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidin-4,4'-pyrido[2,3d][1,3]oxazin]-1-carboxylate and 2.00 g palladium on charcoal (Pd/C 10%) in 500 mL EtOH were hydrogenated for 6 h at RT in a hydrogen atmosphere. Then 1.0 g palladium on charcoal (Pd/C 10%) were added and the reaction mixture was hydrogenated for a further 3 h at RT in a hydrogen atmosphere. After filtration of the reaction mixture the solvent was eliminated i.vac. The residue was triturated with EtOH, the precipitate formed was suction filtered, washed with EtOH and dried.Yield: 5.40 g (50% of theoretical)ESI-MS: m/z=220 (M+H)+ Rt(HPLC): 0.90 min (method C)

Reference： [1]Patent: US2011/172218,2011,A1 .Location in patent: Page/Page column 30

9
[ 883984-95-0 ]
[ 1146565-83-4 ]

Reference： [1]Patent: US2011/172218,2011,A1

10
[ 45644-21-1 ]
[ 883984-95-0 ]

Reference： [1]Patent: US2011/172218,2011,A1
[2]Patent: US2012/149698,2012,A1
[3]Patent: US2018/50992,2018,A1

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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 883984-95-0 ]

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[ 883984-95-0 ] Synthesis Path-Upstream 1~5

[ 883984-95-0 ] Synthesis Path-Downstream 1~10

Related Functional Groups of [ 883984-95-0 ]

Aryls

Chlorides

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Piperidines

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[ 883984-95-0 ]

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[ 883984-95-0 ]