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[ CAS No. 22245-95-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22245-95-0
Chemical Structure| 22245-95-0
Chemical Structure| 22245-95-0
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Product Details of [ 22245-95-0 ]

CAS No. :22245-95-0 MDL No. :MFCD04114870
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NMZRTRAYSHQMPR-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :18672397
Synonyms :

Calculated chemistry of [ 22245-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.22
TPSA : 29.1 Ų

Pharmacokinetics

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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.564 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.47 mg/ml ; 0.00808 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0299 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 22245-95-0 ]

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 [ 22245-95-0 ]

* 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.

  • Downstream synthetic route of [ 22245-95-0 ]

[ 22245-95-0 ] Synthesis Path-Downstream   1~36

  • 2
  • [ 22245-95-0 ]
  • [ 24424-99-5 ]
  • [ 439116-78-6 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine;dmap; In N,N-dimethyl-formamide; Step A Preparation of 2-(tert-butoxycarbonyl)-<strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> Into a stirred solution of <strong>[22245-95-0]7-chloro-3,4-dihydroisoquinolin-1-one</strong> (11.6 g, 12.6 mMol) in 50 mL of anhydrous N,N-dimethylformamide under inert atmosphere at ambient temperature was added diisopropylethylamine (17.0 mL, 95.8 mMol, 1.5 eq), di-tert-butyl dicarbonate (15.33 g, 70.26 mMol, 1.1 eq), and a catalytic amount of 4-(dimethylamino)pyridine. This was stirred at ambient temperature for 2 hours, concentrated in vacuo, then partitioned between methylene chloride and water. The organics were dried (Na2SO4) and concentrated in vacuo. The residue was purified by flash silica gel chromatography using methylene chloride as an eluent. Desired fractions were concentrated in vacuo to afford 2-(tert-butoxycarbonyl)-<strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> (2) as a clear colorless oil (hplc rt=3.55 min, method A; mass spec m/z=282.1).
With N-ethyl-N,N-diisopropylamine;dmap; In N,N-dimethyl-formamide; Step 1. Into a stirred solution of <strong>[22245-95-0]7-chloro-3,4-dihydroisoquinolin-1-one</strong> (11.6 g, 12.6 mmol) in 50 mL of anhydrous N,N-dimethylformamide under inert atmosphere at ambient temperature was added diisopropylethylamine (17.0 mL, 95.8 mmol, 1.5 eq), di-tert-butyl dicarbonate (15.33 g, 70.26 mmol, 1.1 eq), and a catalytic amount of 4-(dimethylamino)pyridine. This solution was stirred at ambient temperature for 2 hours, concentrated in vacuo, then partitioned between methylene chloride and water. The organics were dried (Na2SO4) and concentrated in vacuo. The residue was purified by flash silica gel chromatography using methylene chloride as an eluent. Desired fractions were concentrated in vacuo to afford 2-(tert-butoxycarbonyl)-<strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> as a clear colorless oil (HPLC RT=3.55 min, method A; LC-MS m/z=282.1).
With N-ethyl-N,N-diisopropylamine;dmap; In N,N-dimethyl-formamide; Step A 2-(tert-butoxycarbonyl)-<strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> Into a stirred solution of <strong>[22245-95-0]7-chloro-3,4-dihydroisoquinolin-1-one</strong> (11.6 g, 12.6 mMol) in 50 mL of anhydrous N,N-dimethylformamide under inert atmosphere at ambient temperature was added diisopropylethylamine (17.0 mL, 95.8 mMol, 1.5 eq), di-tert-butyl dicarbonate (15.33 g, 70.26 mMol, 1.1 eq), and a catalytic amount of 4-(dimethylamino)pyridine. This was stirred at ambient temperature for 2 hours, concentrated in vacuo, then partitioned between methylene chloride and water. The organics were dried(Na2SO4) and concentrated in vacuo. The residue was purified by flash silica gel chromatography using methylene chloride as an eluent. Desired fractions were concentrated in vacuo to afford 2-(tert-butoxycarbonyl)-<strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> (2) as a clear colorless oil (hplc rt=3.55 min, method A; mass spec m/z=282.1).
  • 7
  • [ 22245-95-0 ]
  • <i>N</i>-[2-(2-amino-ethyl)-5-chloro-benzyl]-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2<i>H</i>-pyridin-1-yl)-acetamide [ No CAS ]
  • 8
  • [ 22245-95-0 ]
  • [2-(4-chloro-2-[2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2<i>H</i>-pyridin-1-yl)-acetylamino]-methyl}-phenyl)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 10
  • [ 104-88-1 ]
  • [ 22245-95-0 ]
  • 11
  • [ 626-55-1 ]
  • [ 22245-95-0 ]
  • [ 1365758-82-2 ]
YieldReaction ConditionsOperation in experiment
With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; for 12h;Inert atmosphere; Reflux; Copper iodide (15.6mg, 0.0824mmol), trans-N,N'-dimethyl-cyclohexyl-l,2- diamine (28.3mg, 0.2472mmol) and potassium phosphate (437.3mg, 2.0604mmol) were added to 1,4-dioxane (20mL) degassed with argon for 30 minutes. The reaction mixture was purged with argon for a further 20 minutes followed by the addition of 7- chloro-3,4-dihydro-2H-isoquinolin- 1 -one (I- Id: 150mg, 0.82417mmol) and 3-bromo- pyridine (88.9mL, 0.9065mmol). The reaction mixture was heated to reflux at 1 10C for 12 hours. The reaction was monitored by TLC (10% methanol in CHC13). The reaction mixture was filtered and the filtrate was concentrated. Purification by column chromatography on silica gel (10% methanol in CHC13) afforded 90mg of the product (42.2% yield).]H NMR (DMSO-D6, 300 MHz): 6 8.90-8.24 (d, 2H), 8.1-7.0 (m, 5H), 4.20- 3.84 (m, 2H), 3.3-3.2 (m, 2H)LCMS purity: 90.81%, m/z = 259.0 (M+l)HPLC: 94.25%
With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 110℃; for 12h;Inert atmosphere; General procedure: Preparation of 7-Chloro-2-pyridin-3-yl-3,4-dihydro-2H-isoquinolin-1-one (1A) Copper iodide (15.6 mg, 0.0824 mmol), trans-N,N'-dimethyl-cyclohexyl-1,2-diamine (28.3 mg, 0.2472 mmol) and potassium phosphate (437.3 mg, 2.0604 mmol) were added to 1,4-dioxane (20 mL) degassed with argon for 30 minutes. The reaction mixture was purged with argon for a further 20 minutes followed by the addition of <strong>[22245-95-0]7-chloro-3,4-dihydro-2H-isoquinolin-1-one</strong> (I-1d: 150 mg, 0.82417 mmol) and 3-bromo-pyridine (88.9 mL, 0.9065 mmol). The reaction mixture was heated to reflux at 110 C. for 12 hours. The reaction was monitored by TLC (10% methanol in CHCl3). The reaction mixture was filtered and the filtrate was concentrated. Purification by column chromatography on silica gel (10% methanol in CHCl3) afforded 90 mg of the product (42.2% yield). 1H NMR (DMSO-D6, 300 MHz): delta 8.90-8.24 (d, 2H), 8.1-7.0 (m, 5H), 4.20-3.84 (m, 2H), 3.3-3.2 (m, 2H) LCMS purity: 90.81%, m/z=259.0 (M+1); HPLC: 94.25%
  • 13
  • [ 22245-95-0 ]
  • [ 38749-76-7 ]
  • [ 1365763-23-0 ]
YieldReaction ConditionsOperation in experiment
15.72% With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 120℃; for 48h; 7-Chloro-3,4-dihydroisoquinolin-l(2H)-one (I- Id: lOOmg, 0.552mmol) was reacted with 3-bromo-4-ethyl pyridine (133.5mg,0.718mmol), 1,4-dioxane (5mL), copper iodide (10.48mg, 0.0555mmol), /ra «-N,N'-dimethyl-cyclohexyl-l ,2-diamine (7.8mg, O.055mmol) and potassium phosphate (351mg, 1.657mmol for 48 hours at 120C to afford the crude product. Purification by column chromatography on silica gel (50% ethyl acetate in hexane), followed by preparative HPLC afforded 25mg of the product (15.72% yield).1H NMR (CDC13, 400 MuEtazeta):delta 8.52-8.51 (d, IH), 8.44 (s, IH), 8.12-8.11 (d. IH), 7.48-7.44 (dd, IH), 7.36-7.29 (d, IH), 7.24-7.22 (d, IH), 4.04-3.08 (m, IH), 3.77.3.71 (m, IH), 3.34-3.09 (m, 2H), 2.70-2.58 (m, 2H), 1.27-1.20 (m, 3H). LCMS: 100% m/z = 287.1 (M+l). HPLC: 99.54%.
15.72% With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 120℃; for 48h; Example 75 Preparation of 7-chloro-2-(4-ethylpyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one (75A) 7-Chloro-3,4-dihydroisoquinolin-1(2H)-one (I-1d: 100 mg, 0.552 mmol) was reacted with 3-bromo-4-ethyl pyridine (133.5 mg, 0.718 mmol), 1,4-dioxane (5 mL), copper iodide (10.48 mg, 0.0555 mmol), trans-N,N'-dimethyl-cyclohexyl-1,2-diamine (7.8 mg, 0.055 mmol) and potassium phosphate (351 mg, 1.657 mmol for 48 hours at 120 C. to afford the crude product. Purification by column chromatography on silica gel (50% ethyl acetate in hexane), followed by preparative HPLC afforded 25 mg of the product (15.72% yield). 1H NMR (CDCl3, 400 MHz): delta 8.52-8.51 (d, 1H), 8.44 (s, 1H), 8.12-8.11 (d, 1H), 7.48-7.44 (dd, 1H), 7.36-7.29 (d, 1H), 7.24-7.22 (d, 1H), 4.04-3.08 (m, 1H), 3.77.3.71 (m, 1H), 3.34-3.09 (m, 2H), 2.70-2.58 (m, 2H), 1.27-1.20 (m, 3H). LCMS: 100% m/z=287.1 (M+1). HPLC: 99.54%.
  • 14
  • [ 22245-95-0 ]
  • [ 1365763-18-3 ]
  • [ 1365763-20-7 ]
YieldReaction ConditionsOperation in experiment
With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 120℃; for 48h; 7-Chloro-3,4-dihydroisoquinolin-l(2H)-one fl-ld: lOOmg, 0.552mmol) was reacted with 4-cyclopropyl-3-iodopvridine (I- 73c: 162mg, 0.662mmol), 1,4-dioxane (5mL), copper iodide (31mg, 0.165mmol), tra/w-N,N'-dimethyI-cycIohexyl-l,2- diamine (8mg, O.055mmol) and potassium phosphate (351mg, 1.657mmol for 48 hours at 120 C. to afford the crude product. Purification by column chromatography on silica gel (2% methanol in CHC13) afforded 42 mg of the product (25.45% yield). lH NMR (CDC13, 300MHz): 68.44-8.42 (m, 2H), 8.134-8.132 (d, IH), 7.48- 7.44 (dd, IH), 7.26-7.21 (m, IH), 6.83-6.82 (d, IH), 3.99-3.86 (m, 2H), 3.22-3.14 (m, 2H), 2.02-1.45 (m, IH), 1.09-0.92 (m, 3H), 0.71-0.6 (m, IH). LCMS: 98.89%, m/z = 299.0 (M+l). HPLC: 94.47%.
With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 120℃; for 48h; 7-Chloro-3,4-dihydroisoquinolin-1(2H)-one (I-1d: 100 mg, 0.552 mmol) was reacted with 4-cyclopropyl-3-iodopyridine (I-73c: 162 mg, 0.6621=01), 1,4-dioxane (5 mL), copper iodide (31 mg, 0.165 mmol), trans-N,N?-dimethyl-cyclohexyl-1,2-diamine (8 mg, 0.055 mmol) and potassium phosphate (351 mg, 1.657 mmol for 48 hours at 120 C. to afford the crude product. Purification by column chromatography on silica gel (2% methanol in CHCl3) afforded 42 mg of the product (25.45% yield). 1H NMR (CDCl3, 300 MHz): delta8.44-8.42 (m, 2H), 8.134-8.132 (d, 1H), 7.48-7.44 (dd, 1H), 7.26-7.21 (m, 1H), 6.83-6.82 (d, 1H), 3.99-3.86 (m, 2H), 3.22-3.14 (m, 2H), 2.02-1.45 (m, 1H), 1.09-0.92 (m, 3H), 0.71-0.6 (m, 1H). LCMS: 98.89%, m/z=299.0 (M+1). HPLC: 94.47%.
  • 15
  • [ 706-07-0 ]
  • [ 22245-95-0 ]
  • 16
  • [2-(4-chloro-phenyl)-ethyl]-carbamic acid ethyl ester [ No CAS ]
  • [ 22245-95-0 ]
YieldReaction ConditionsOperation in experiment
26.3% P2O5 (3.1g, 0.0495mmol) was added to a stirred solution of [2-(4-chloro- phenyl)-ethyl]-carbamic acid ethyl ester (2.5g, 0.01097mmol) in POCl3 (lOmL). The resulting mixture was heated to reflux for 3 hours. The reaction was monitored by TLC (10% methanol in DCM). The reaction mixture was cooled to room temperature and concentrated under reduced pressure. The concentrate was quenched with chilled water, basified with NaHC03 solution and extracted with ethylacetate. The organic layer was washed with water, brine solution, dried over Na2S0 and concentrated under reduced pressure. Purification by column chromatography on silica gel (10% methanol in CHC13) afforded 500mg of the product (26.3% yield).LCMS: m/z = 181.9 (M+l)
26.3% With phosphorus pentoxide; trichlorophosphate; for 3h;Reflux; General procedure: Step 4: Preparation of Intermediate 7-Chloro-3,4-dihydro-2H-isoquinolin-1-one (I-1d) P2O5 (3.1 g, 0.0495 mmol) was added to a stirred solution of [2-(4-chloro-phenyl)-ethyl]-carbamic acid ethyl ester (2.5 g, 0.01097 mmol) in POCl3 (10 mL) The resulting mixture was heated to reflux for 3 hours. The reaction was monitored by TLC (10% methanol in DCM). The reaction mixture was cooled to room temperature and concentrated under reduced pressure. The concentrate was quenched with chilled water, basified with NaHCO3 solution and extracted with ethylacetate. The organic layer was washed with water, brine solution, dried over Na2SO4 and concentrated under reduced pressure. Purification by column chromatography on silica gel (10% methanol in CHCl3) afforded 500 mg of the product (26.3% yield). LCMS: m/z=181.9 (M+1)
  • 17
  • [ 328281-40-9 ]
  • [ 22245-95-0 ]
YieldReaction ConditionsOperation in experiment
8.5 g With trifluorormethanesulfonic acid; at 70℃; for 1485h;Cooling with ice; Inert atmosphere; Preparation 115: 7-Chloro-1 ,2,3,4-tetrahydroisoquinolin-1-one (1705) (1706) The following reaction was put on in duplicate. Methyl N-[2-(4-chlorophenyl)ethyl]carbamate (7.5 g, 35.10 mmol) in an ice bath, was slowly treated with trifluoromethanesulfonic acid (120 mL) with stirring under nitrogen. After 15 minutes the ice bath was removed, and after a further 30 minutes the reaction was heated to 70C (thermally) for 24 hours. After cooling to room temperature, both reactions were combined by pouring onto ice, and once melted, the mixture was further diluted with water. The mixture was extracted with IPAiCHCb (1 :3, x3) and the combined organic layers were washed with brine and dried over MgSC . The filtrate was concentrated under vacuum. The residue was triturated with diethyl ether and the precipitate filtered to yield 7-chloro-1 ,2,3,4-tetrahydroisoquinolin-1-one (8.5 g, 67 %) as a colourless solid. MS: [M+H]+ = 182. The filtrate was concentrated under vacuum to yield a further 2 g of product crude.
  • 20
  • [ 22245-95-0 ]
  • tert-butyl (2-benzyl-4-chlorophenethyl)carbamate [ No CAS ]
  • 21
  • [ 22245-95-0 ]
  • (S)-7-chloro-1-phenyl-1,2,3,4-dihydronaphthalene [ No CAS ]
  • 24
  • C17H16ClNO4 [ No CAS ]
  • [ 22245-95-0 ]
YieldReaction ConditionsOperation in experiment
88% With trifluorormethanesulfonic acid; In dichloromethane; at 0 - 20℃;Inert atmosphere; General procedure: To a solution of methyl 2-((benzylcarbamoyl)oxy)benzoate (282 mg, 0.988 mmol) in drydichloromethane (4.94 mL, 0.2 M), trifluoromethanesulfonic acid (0.88 mL, 10 eq) was added at 0 C.The mixture was stirred at 20 C under argon atmosphere for 1 hr. Then the mixture was quenched with20 mL of ice water and the whole was extracted with dichloromethane (50 mL x 2). The organic layerwas dried over sodium sulfate and the solvent was evaporated to give a crude oil mixture. The crudeproduct was purified by column chromatography (eluent: ethyl acetate: chloroform = 1 : 2) to affordisoindolin-1-one (74.1 mg, 0.557 mmol, 56% yield) as colorless oil.
  • 25
  • [ 22245-95-0 ]
  • [ 73183-34-3 ]
  • [ 1231892-74-2 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; XPhos; In 1,4-dioxane; at 80℃; for 18h;Inert atmosphere; Preparation 116: 7-(4,4,5,5-Tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 ,2,3,4-tetrahydro- isoquinolin-1-one (1708) A stirred mixture of 7-chloro-1 ,2,3,4-tetrahydroisoquinolin-1-one (500 mg, 2.75 mmol) bis(pinacolato)diboron (839 mg, 3.30 mmol), 2-dicyclohexylphosphino-2',4',6'- triisopropylbiphenyl (135 mg, 0.28 mmol) and AcOK (811 mg, 8.26 mmol) in anhydrous 1 ,4- dioxane (18 mL) was degassed with nitrogen for 10 minutes. Tris(dibenzylidene- acetone)dipalladium (0) (63 mg, 0.07 mmol) was then added and degassing continued for another 10 minutes. The mixture was heated at 80C under nitrogen for a total of 18 hours. After cooling to room temperature the mixture was diluted with water and extracted with EtOAc (x3). The combined organic layers were washed with brine, dried over MgSO, filtered and concentrated under vacuum to yield crude 7-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)- 1 ,2,3,4-tetrahydroisoquinolin-1-one (0.8 g, 107 %) which was used as is. MS: [M+H]+ = 274.
  • 26
  • [ 22245-95-0 ]
  • 7-{5-chloro-2-[(oxan-4-yl)amino]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-1-one [ No CAS ]
  • 27
  • [ 22245-95-0 ]
  • 7-(2,5-dichloropyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-1-one [ No CAS ]
  • 28
  • 7-chloro-1-((2,2,2-trifluoroethyl)thio)-3,4-dihydroisoquinoline [ No CAS ]
  • [ 22245-95-0 ]
  • 29
  • [ 17608-10-5 ]
  • [ 22245-95-0 ]
  • 30
  • [ 22245-95-0 ]
  • [ 24424-99-5 ]
  • [ 439116-79-7 ]
  • 33
  • [ 22245-95-0 ]
  • (7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)(2-nitrophenyl)methanone [ No CAS ]
  • 34
  • [ 22245-95-0 ]
  • C16H15ClN2O [ No CAS ]
  • 35
  • [ 22245-95-0 ]
  • [ 1746-28-7 ]
  • 2-(4-bromophenethyl)-7-chloro-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]
  • 36
  • [ 22245-95-0 ]
  • [ 1746-28-7 ]
  • 7-chloro-2-(2-(4′-chloro-[1,1′-biphenyl]-4-yl)ethyl)-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]
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