(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C132H129N21O12S — CID 160985035

IUPAC(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC/C(=C\c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.CCOc1cccc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4s3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4c(c3)c(C3CC3)nn4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4ccccc4c3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccncc4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C
InChIInChI=1S/C20H21N5O.C19H21N3O3.C19H19N3O2.C19H16N2O2.C19H20N2O.C18H17N5O.C18H15NO2S/c1-11-8-17(26)23-16-5-3-4-14(19(16)22-11)13-9-15-18(12-6-7-12)24-25(2)20(15)21-10-13;1-3-25-14-7-4-6-13(11-14)21-19(24)15-8-5-9-16-18(15)20-12(2)10-17(23)22-16;1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3;1-12-9-18(22)21-17-8-4-6-15(19(17)23-12)14-10-13-5-2-3-7-16(13)20-11-14;1-13(15-7-4-3-5-8-15)11-16-9-6-10-17-19(16)20-14(2)12-18(22)21-17;1-12-9-17(24)22-16-4-2-3-15(18(16)21-12)13-10-20-23(11-13)14-5-7-19-8-6-14;1-11-9-17(20)19-14-7-4-6-13(18(14)21-11)16-10-12-5-2-3-8-15(12)22-16/h3-5,9-12,22H,6-8H2,1-2H3,(H,23,26);4-9,11-12,20H,3,10H2,1-2H3,(H,21,24)(H,22,23);4-8,10-11H,9H2,1-3H3,(H,21,23);2-8,10-12H,9H2,1H3,(H,21,22);3-11,14,20H,12H2,1-2H3,(H,21,22);2-8,10-12,21H,9H2,1H3,(H,22,24);2-8,10-11H,9H2,1H3,(H,19,20)/b;;;;13-11+;;/t11-;12-;11-;12-;14-;12-;11-/m1111111/s1
InChIKeySZZWDMHJGSCHHH-ZEWOBWAXSA-N
MW2233.69 g/mol
LogP26.95
Rot. Bonds13

About (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 160985035) has the molecular formula C132H129N21O12S and a molecular weight of 2233.69 g/mol. Its IUPAC name is (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID160985035
Molecular FormulaC132H129N21O12S
Molecular Weight2233.69 g/mol
Exact Mass2231.99
IUPAC Name(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC/C(=C\c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.CCOc1cccc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4s3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4c(c3)c(C3CC3)nn4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4ccccc4c3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccncc4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C
InChIInChI=1S/C20H21N5O.C19H21N3O3.C19H19N3O2.C19H16N2O2.C19H20N2O.C18H17N5O.C18H15NO2S/c1-11-8-17(26)23-16-5-3-4-14(19(16)22-11)13-9-15-18(12-6-7-12)24-25(2)20(15)21-10-13;1-3-25-14-7-4-6-13(11-14)21-19(24)15-8-5-9-16-18(15)20-12(2)10-17(23)22-16;1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3;1-12-9-18(22)21-17-8-4-6-15(19(17)23-12)14-10-13-5-2-3-7-16(13)20-11-14;1-13(15-7-4-3-5-8-15)11-16-9-6-10-17-19(16)20-14(2)12-18(22)21-17;1-12-9-17(24)22-16-4-2-3-15(18(16)21-12)13-10-20-23(11-13)14-5-7-19-8-6-14;1-11-9-17(20)19-14-7-4-6-13(18(14)21-11)16-10-12-5-2-3-8-15(12)22-16/h3-5,9-12,22H,6-8H2,1-2H3,(H,23,26);4-9,11-12,20H,3,10H2,1-2H3,(H,21,24)(H,22,23);4-8,10-11H,9H2,1-3H3,(H,21,23);2-8,10-12H,9H2,1H3,(H,21,22);3-11,14,20H,12H2,1-2H3,(H,21,22);2-8,10-12,21H,9H2,1H3,(H,22,24);2-8,10-11H,9H2,1H3,(H,19,20)/b;;;;13-11+;;/t11-;12-;11-;12-;14-;12-;11-/m1111111/s1
InChIKeySZZWDMHJGSCHHH-ZEWOBWAXSA-N
XLogP26.95
TPSA409.97 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.69
LogP ≤ 526.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;N-[3-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 158166061
8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 159954632
3-[3-(6-Carbazol-9-yldibenzofuran-2-yl)phenyl]-3,4,10,11,12-pentazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,11-tetraene;5-[8-(3,5-diphenylphenyl)dibenzofuran-2-yl]-1,6,11,12,13-pentazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene;5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one;3-phenyl-4-(1,3,13-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-3-yl)-1,3,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-(1,3,13-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-3-yl)-1,3-benzoxazole;3-[6-(1,3,13-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-3-yl)dibenzofuran-2-yl]-1,3,13-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;4-[8-(4,5,10-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,11-tetraen-5-yl)dibenzofuran-4-yl]-3,4,10-triazatricyclo[8.3.0.02,6]trideca-1(13),2,5,11-tetraene
CID 159978965
bis(3-amino-6-methyl-N-[(3R,4S)-4-methyl-7-piperidin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide);3-amino-6-methyl-N-[(3S,4S)-4-methyl-7-piperidin-1-yl-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide;bis(7-amino-3-methyl-N-[(2S)-6-piperidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyrazine-6-carboxamide);7-amino-3-methyl-N-[(2R)-6-piperidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyrazine-6-carboxamide;3-amino-6-methyl-N-[(2R)-6-piperidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide;N-[(2S)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide;N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
CID 167673380
3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175617678

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 160985035) is (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C/C(=C\c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.CCOc1cccc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4s3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4c(c3)c(C3CC3)nn4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc4ccccc4c3)c2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cnn(-c4ccncc4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C.
What is the InChIKey of (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is SZZWDMHJGSCHHH-ZEWOBWAXSA-N. The full InChI is InChI=1S/C20H21N5O.C19H21N3O3.C19H19N3O2.C19H16N2O2.C19H20N2O.C18H17N5O.C18H15NO2S/c1-11-8-17(26)23-16-5-3-4-14(19(16)22-11)13-9-15-18(12-6-7-12)24-25(2)20(15)21-10-13;1-3-25-14-7-4-6-13(11-14)21-19(24)15-8-5-9-16-18(15)20-12(2)10-17(23)22-16;1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3;1-12-9-18(22)21-17-8-4-6-15(19(17)23-12)14-10-13-5-2-3-7-16(13)20-11-14;1-13(15-7-4-3-5-8-15)11-16-9-6-10-17-19(16)20-14(2)12-18(22)21-17;1-12-9-17(24)22-16-4-2-3-15(18(16)21-12)13-10-20-23(11-13)14-5-7-19-8-6-14;1-11-9-17(20)19-14-7-4-6-13(18(14)21-11)16-10-12-5-2-3-8-15(12)22-16/h3-5,9-12,22H,6-8H2,1-2H3,(H,23,26);4-9,11-12,20H,3,10H2,1-2H3,(H,21,24)(H,22,23);4-8,10-11H,9H2,1-3H3,(H,21,23);2-8,10-12H,9H2,1H3,(H,21,22);3-11,14,20H,12H2,1-2H3,(H,21,22);2-8,10-12,21H,9H2,1H3,(H,22,24);2-8,10-11H,9H2,1H3,(H,19,20)/b;;;;13-11+;;/t11-;12-;11-;12-;14-;12-;11-/m1111111/s1.
What are the key properties of (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 2233.69 g/mol, XLogP of 26.95, 13 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 160985035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).