(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C119H127N19O12S — CID 159498420

IUPAC(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCOCCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21.CNC(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(OCc4ccccc4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(N)(=O)=O)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cn(C)nc3Cc3ccccc3)c2N1
InChIInChI=1S/C23H26N2O2.C22H21N3O2.C21H22N4O.C19H22N4O2.C18H19N3O2.C16H17N3O3S/c1-3-27-12-11-25-21-10-5-4-7-17(21)15-22(25)20-9-6-8-18-14-19(26)13-16(2)24-23(18)20;1-15-12-20(26)25-19-9-5-8-18(22(19)24-15)17-10-11-21(23-13-17)27-14-16-6-3-2-4-7-16;1-14-11-20(26)23-18-10-6-9-16(21(18)22-14)17-13-25(2)24-19(17)12-15-7-4-3-5-8-15;1-13-11-18(24)22-16-4-2-3-15(19(16)21-13)14-5-6-17(20-12-14)23-7-9-25-10-8-23;1-11-9-16(22)21-15-8-4-7-14(17(15)20-11)12-5-3-6-13(10-12)18(23)19-2;1-10-8-15(20)19-14-7-3-6-13(16(14)18-10)11-4-2-5-12(9-11)23(17,21)22/h4-10,15-16,24H,3,11-14H2,1-2H3;2-11,13,15,24H,12,14H2,1H3,(H,25,26);3-10,13-14,22H,11-12H2,1-2H3,(H,23,26);2-6,12-13,21H,7-11H2,1H3,(H,22,24);3-8,10-11,20H,9H2,1-2H3,(H,19,23)(H,21,22);2-7,9-10,18H,8H2,1H3,(H,19,20)(H2,17,21,22)/t16-;15-;14-;13-;11-;10-/m111111/s1
InChIKeyLZBNUNNDEWDVDH-PSAFIWNASA-N
MW2047.51 g/mol
LogP20.68
Rot. Bonds18

About (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 159498420) has the molecular formula C119H127N19O12S and a molecular weight of 2047.51 g/mol. Its IUPAC name is (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID159498420
Molecular FormulaC119H127N19O12S
Molecular Weight2047.51 g/mol
Exact Mass2045.96
IUPAC Name(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCOCCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21.CNC(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(OCc4ccccc4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(N)(=O)=O)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cn(C)nc3Cc3ccccc3)c2N1
InChIInChI=1S/C23H26N2O2.C22H21N3O2.C21H22N4O.C19H22N4O2.C18H19N3O2.C16H17N3O3S/c1-3-27-12-11-25-21-10-5-4-7-17(21)15-22(25)20-9-6-8-18-14-19(26)13-16(2)24-23(18)20;1-15-12-20(26)25-19-9-5-8-18(22(19)24-15)17-10-11-21(23-13-17)27-14-16-6-3-2-4-7-16;1-14-11-20(26)23-18-10-6-9-16(21(18)22-14)17-13-25(2)24-19(17)12-15-7-4-3-5-8-15;1-13-11-18(24)22-16-4-2-3-15(19(16)21-13)14-5-6-17(20-12-14)23-7-9-25-10-8-23;1-11-9-16(22)21-15-8-4-7-14(17(15)20-11)12-5-3-6-13(10-12)18(23)19-2;1-10-8-15(20)19-14-7-3-6-13(16(14)18-10)11-4-2-5-12(9-11)23(17,21)22/h4-10,15-16,24H,3,11-14H2,1-2H3;2-11,13,15,24H,12,14H2,1H3,(H,25,26);3-10,13-14,22H,11-12H2,1-2H3,(H,23,26);2-6,12-13,21H,7-11H2,1H3,(H,22,24);3-8,10-11,20H,9H2,1-2H3,(H,19,23)(H,21,22);2-7,9-10,18H,8H2,1H3,(H,19,20)(H2,17,21,22)/t16-;15-;14-;13-;11-;10-/m111111/s1
InChIKeyLZBNUNNDEWDVDH-PSAFIWNASA-N
XLogP20.68
TPSA403.47 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002047.51
LogP ≤ 520.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 159498420) is (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CCOCCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21.CNC(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(OCc4ccccc4)nc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(N)(=O)=O)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cn(C)nc3Cc3ccccc3)c2N1.
What is the InChIKey of (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is LZBNUNNDEWDVDH-PSAFIWNASA-N. The full InChI is InChI=1S/C23H26N2O2.C22H21N3O2.C21H22N4O.C19H22N4O2.C18H19N3O2.C16H17N3O3S/c1-3-27-12-11-25-21-10-5-4-7-17(21)15-22(25)20-9-6-8-18-14-19(26)13-16(2)24-23(18)20;1-15-12-20(26)25-19-9-5-8-18(22(19)24-15)17-10-11-21(23-13-17)27-14-16-6-3-2-4-7-16;1-14-11-20(26)23-18-10-6-9-16(21(18)22-14)17-13-25(2)24-19(17)12-15-7-4-3-5-8-15;1-13-11-18(24)22-16-4-2-3-15(19(16)21-13)14-5-6-17(20-12-14)23-7-9-25-10-8-23;1-11-9-16(22)21-15-8-4-7-14(17(15)20-11)12-5-3-6-13(10-12)18(23)19-2;1-10-8-15(20)19-14-7-3-6-13(16(14)18-10)11-4-2-5-12(9-11)23(17,21)22/h4-10,15-16,24H,3,11-14H2,1-2H3;2-11,13,15,24H,12,14H2,1H3,(H,25,26);3-10,13-14,22H,11-12H2,1-2H3,(H,23,26);2-6,12-13,21H,7-11H2,1H3,(H,22,24);3-8,10-11,20H,9H2,1-2H3,(H,19,23)(H,21,22);2-7,9-10,18H,8H2,1H3,(H,19,20)(H2,17,21,22)/t16-;15-;14-;13-;11-;10-/m111111/s1.
What are the key properties of (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 2047.51 g/mol, XLogP of 20.68, 18 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3-benzyl-1-methylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-[1-(2-ethoxyethyl)indol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;N-methyl-3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide;(4R)-4-methyl-6-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzenesulfonamide;(4R)-4-methyl-6-(6-phenylmethoxy-3-pyridinyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 159498420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).