(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

C119H138N16O9 — CID 159714721

IUPAC(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCCCc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(/C=C/C3CCCCC3)c2N1.C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@@H]3CCOc4ccccc43)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)C
InChIInChI=1S/C23H26N2O.C21H22N2O.C20H21N3O3.C20H23N3O2.C18H24N2O.C17H22N4O/c1-4-8-19-18-10-5-6-12-21(18)25(3)23(19)20-11-7-9-16-14-17(26)13-15(2)24-22(16)20;1-13-11-16(24)12-15-7-6-9-18(20(15)22-13)21-14(2)17-8-4-5-10-19(17)23(21)3;1-12-11-18(24)22-16-7-4-6-14(19(16)21-12)20(25)23-15-9-10-26-17-8-3-2-5-13(15)17;1-3-16(14-8-5-4-6-9-14)23-20(25)15-10-7-11-17-19(15)21-13(2)12-18(24)22-17;1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14;1-10(2)21-12(4)14(9-18-21)13-6-5-7-15-17(13)19-11(3)8-16(22)20-15/h5-7,9-12,15,24H,4,8,13-14H2,1-3H3;4-10,13,22H,11-12H2,1-3H3;2-8,12,15,21H,9-11H2,1H3,(H,22,24)(H,23,25);4-11,13,16,21H,3,12H2,1-2H3,(H,22,24)(H,23,25);5,8-11,13-14,19H,2-4,6-7,12H2,1H3,(H,20,21);5-7,9-11,19H,8H2,1-4H3,(H,20,22)/b;;;;11-10+;/t15-;13-;12-,15-;13-,16-;13-;11-/m111111/s1
InChIKeyMZHAIVJXYUSXHV-CWWUYRJNSA-N
MW1936.52 g/mol
LogP24.38
Rot. Bonds14

About (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (PubChem CID 159714721) has the molecular formula C119H138N16O9 and a molecular weight of 1936.52 g/mol. Its IUPAC name is (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
PubChem CID159714721
Molecular FormulaC119H138N16O9
Molecular Weight1936.52 g/mol
Exact Mass1935.08
IUPAC Name(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCCCc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(/C=C/C3CCCCC3)c2N1.C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@@H]3CCOc4ccccc43)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)C
InChIInChI=1S/C23H26N2O.C21H22N2O.C20H21N3O3.C20H23N3O2.C18H24N2O.C17H22N4O/c1-4-8-19-18-10-5-6-12-21(18)25(3)23(19)20-11-7-9-16-14-17(26)13-15(2)24-22(16)20;1-13-11-16(24)12-15-7-6-9-18(20(15)22-13)21-14(2)17-8-4-5-10-19(17)23(21)3;1-12-11-18(24)22-16-7-4-6-14(19(16)21-12)20(25)23-15-9-10-26-17-8-3-2-5-13(15)17;1-3-16(14-8-5-4-6-9-14)23-20(25)15-10-7-11-17-19(15)21-13(2)12-18(24)22-17;1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14;1-10(2)21-12(4)14(9-18-21)13-6-5-7-15-17(13)19-11(3)8-16(22)20-15/h5-7,9-12,15,24H,4,8,13-14H2,1-3H3;4-10,13,22H,11-12H2,1-3H3;2-8,12,15,21H,9-11H2,1H3,(H,22,24)(H,23,25);4-11,13,16,21H,3,12H2,1-2H3,(H,22,24)(H,23,25);5,8-11,13-14,19H,2-4,6-7,12H2,1H3,(H,20,21);5-7,9-11,19H,8H2,1-4H3,(H,20,22)/b;;;;11-10+;/t15-;13-;12-,15-;13-,16-;13-;11-/m111111/s1
InChIKeyMZHAIVJXYUSXHV-CWWUYRJNSA-N
XLogP24.38
TPSA317.83 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.52
LogP ≤ 524.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Analyze (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The IUPAC name of (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (CID 159714721) is (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.
What is the SMILES notation for (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The canonical SMILES for (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is CCCc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(/C=C/C3CCCCC3)c2N1.C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@@H]3CCOc4ccccc43)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)C3)n(C)c2ccccc12.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)C.
What is the InChIKey of (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The InChIKey is MZHAIVJXYUSXHV-CWWUYRJNSA-N. The full InChI is InChI=1S/C23H26N2O.C21H22N2O.C20H21N3O3.C20H23N3O2.C18H24N2O.C17H22N4O/c1-4-8-19-18-10-5-6-12-21(18)25(3)23(19)20-11-7-9-16-14-17(26)13-15(2)24-22(16)20;1-13-11-16(24)12-15-7-6-9-18(20(15)22-13)21-14(2)17-8-4-5-10-19(17)23(21)3;1-12-11-18(24)22-16-7-4-6-14(19(16)21-12)20(25)23-15-9-10-26-17-8-3-2-5-13(15)17;1-3-16(14-8-5-4-6-9-14)23-20(25)15-10-7-11-17-19(15)21-13(2)12-18(24)22-17;1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14;1-10(2)21-12(4)14(9-18-21)13-6-5-7-15-17(13)19-11(3)8-16(22)20-15/h5-7,9-12,15,24H,4,8,13-14H2,1-3H3;4-10,13,22H,11-12H2,1-3H3;2-8,12,15,21H,9-11H2,1H3,(H,22,24)(H,23,25);4-11,13,16,21H,3,12H2,1-2H3,(H,22,24)(H,23,25);5,8-11,13-14,19H,2-4,6-7,12H2,1H3,(H,20,21);5-7,9-11,19H,8H2,1-4H3,(H,20,22)/b;;;;11-10+;/t15-;13-;12-,15-;13-,16-;13-;11-/m111111/s1.
What are the key properties of (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
(4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide has a molecular weight of 1936.52 g/mol, XLogP of 24.38, 14 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(E)-2-cyclohexylethenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(2R)-9-(1,3-dimethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-methyl-3-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-2-oxo-N-[(1R)-1-phenylpropyl]-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is sourced from PubChem (CID 159714721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).