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

C30H24FN3O4 — CID 1213516

IUPAC4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C30H24FN3O4/c31-22-11-9-19(10-12-22)21-15-24-29(26(35)16-21)30(20-7-5-18(17-32)6-8-20)34(27(36)13-14-28(37)38)25-4-2-1-3-23(25)33-24/h1-12,21,30,33H,13-16H2,(H,37,38)/t21-,30+/m1/s1
InChIKeyVUORRXOQXFTQMI-DFXYEROKSA-N
MW509.54 g/mol
LogP5.46
Rot. Bonds5

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

4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1213516) has the molecular formula C30H24FN3O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID1213516
Molecular FormulaC30H24FN3O4
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Name4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C30H24FN3O4/c31-22-11-9-19(10-12-22)21-15-24-29(26(35)16-21)30(20-7-5-18(17-32)6-8-20)34(27(36)13-14-28(37)38)25-4-2-1-3-23(25)33-24/h1-12,21,30,33H,13-16H2,(H,37,38)/t21-,30+/m1/s1
InChIKeyVUORRXOQXFTQMI-DFXYEROKSA-N
XLogP5.46
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6R,9R)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044436
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-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1490542
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-(2-fluorophenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1385214
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
4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1018945
4-[9-(4-tert-butylphenyl)-7-oxo-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3652613
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-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 16646030

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1213516) is 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is N#Cc1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is VUORRXOQXFTQMI-DFXYEROKSA-N. The full InChI is InChI=1S/C30H24FN3O4/c31-22-11-9-19(10-12-22)21-15-24-29(26(35)16-21)30(20-7-5-18(17-32)6-8-20)34(27(36)13-14-28(37)38)25-4-2-1-3-23(25)33-24/h1-12,21,30,33H,13-16H2,(H,37,38)/t21-,30+/m1/s1.
What are the key properties of 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 509.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,9R)-6-(4-cyanophenyl)-9-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1213516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).