4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

C30H26ClN2O4- — CID 4748173

IUPAC4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESCc1ccc(C2C3=C(CC(c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C30H27ClN2O4/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(31)15-20)32-23-7-2-3-8-25(23)33(30)27(35)13-14-28(36)37/h2-12,15,21,30,32H,13-14,16-17H2,1H3,(H,36,37)/p-1
InChIKeyPMVSCENVRKXHOM-UHFFFAOYSA-M
MW514.00 g/mol
LogP5.08
Rot. Bonds5

About 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (PubChem CID 4748173) has the molecular formula C30H26ClN2O4- and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
PubChem CID4748173
Molecular FormulaC30H26ClN2O4-
Molecular Weight514.00 g/mol
Exact Mass513.16
IUPAC Name4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESCc1ccc(C2C3=C(CC(c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C30H27ClN2O4/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(31)15-20)32-23-7-2-3-8-25(23)33(30)27(35)13-14-28(36)37/h2-12,15,21,30,32H,13-14,16-17H2,1H3,(H,36,37)/p-1
InChIKeyPMVSCENVRKXHOM-UHFFFAOYSA-M
XLogP5.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate with MolForge

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Related Compounds

4-[(6S,9R)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 997826
4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 997831
4-[(6R,9R)-6-(3-chlorophenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493535
(6R,9R)-6-(3-chlorophenyl)-9-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493528
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-[(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-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 997930
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
4-[6-(4-fluorophenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
CID 4547769
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493194
(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420931

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The IUPAC name of 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (CID 4748173) is 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The canonical SMILES for 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is Cc1ccc(C2C3=C(CC(c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The InChIKey is PMVSCENVRKXHOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27ClN2O4/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(31)15-20)32-23-7-2-3-8-25(23)33(30)27(35)13-14-28(36)37/h2-12,15,21,30,32H,13-14,16-17H2,1H3,(H,36,37)/p-1.
What are the key properties of 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate has a molecular weight of 514.00 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is sourced from PubChem (CID 4748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).