4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C31H30N2O5 — CID 1493234

IUPAC4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C31H30N2O5/c1-19-8-13-24-26(16-19)33(28(35)14-15-29(36)37)31(21-9-11-23(38-2)12-10-21)30-25(32-24)17-22(18-27(30)34)20-6-4-3-5-7-20/h3-13,16,22,31-32H,14-15,17-18H2,1-2H3,(H,36,37)/t22-,31+/m0/s1
InChIKeyAWUVMGNLLWGWBU-WKRVVKTRSA-N
MW510.59 g/mol
LogP5.77
Rot. Bonds6

About 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1493234) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID1493234
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C31H30N2O5/c1-19-8-13-24-26(16-19)33(28(35)14-15-29(36)37)31(21-9-11-23(38-2)12-10-21)30-25(32-24)17-22(18-27(30)34)20-6-4-3-5-7-20/h3-13,16,22,31-32H,14-15,17-18H2,1-2H3,(H,36,37)/t22-,31+/m0/s1
InChIKeyAWUVMGNLLWGWBU-WKRVVKTRSA-N
XLogP5.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid 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

4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1495841
4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1385310
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3417482
4-[(6S,9S)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044349
4-[(6S,9S)-9-(3-bromophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1043732
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
4-[(6S,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493198
4-[9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4520286
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1493234) is 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is AWUVMGNLLWGWBU-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19-8-13-24-26(16-19)33(28(35)14-15-29(36)37)31(21-9-11-23(38-2)12-10-21)30-25(32-24)17-22(18-27(30)34)20-6-4-3-5-7-20/h3-13,16,22,31-32H,14-15,17-18H2,1-2H3,(H,36,37)/t22-,31+/m0/s1.
What are the key properties of 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1493234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).