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

C30H28N2O5 — CID 6984470

IUPAC4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1
InChIInChI=1S/C30H28N2O5/c1-37-22-11-7-10-20(16-22)30-29-24(17-21(18-26(29)33)19-8-3-2-4-9-19)31-23-12-5-6-13-25(23)32(30)27(34)14-15-28(35)36/h2-13,16,21,29-30H,14-15,17-18H2,1H3,(H,35,36)/t21-,29+,30+/m0/s1
InChIKeyYSBHLVLBQHPADV-AUMPPRDSSA-N
MW496.56 g/mol
LogP5.48
Rot. Bonds6

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

4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 6984470) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID6984470
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1
InChIInChI=1S/C30H28N2O5/c1-37-22-11-7-10-20(16-22)30-29-24(17-21(18-26(29)33)19-8-3-2-4-9-19)31-23-12-5-6-13-25(23)32(30)27(34)14-15-28(35)36/h2-13,16,21,29-30H,14-15,17-18H2,1H3,(H,35,36)/t21-,29+,30+/m0/s1
InChIKeyYSBHLVLBQHPADV-AUMPPRDSSA-N
XLogP5.48
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695
4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 78434126
6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23917690
5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 74725168
N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 123739148
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 23746495
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23889711
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)-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
methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6965958

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 6984470) is 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1cccc([C@@H]2[C@H]3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is YSBHLVLBQHPADV-AUMPPRDSSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-37-22-11-7-10-20(16-22)30-29-24(17-21(18-26(29)33)19-8-3-2-4-9-19)31-23-12-5-6-13-25(23)32(30)27(34)14-15-28(35)36/h2-13,16,21,29-30H,14-15,17-18H2,1H3,(H,35,36)/t21-,29+,30+/m0/s1.
What are the key properties of 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 6984470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).