9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H34N2O3 — CID 3328728

IUPAC9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(C)cc3)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H34N2O3/c1-3-34(40)38-32-12-8-7-11-30(32)37-31-21-28(26-15-13-24(2)14-16-26)22-33(39)35(31)36(38)27-17-19-29(20-18-27)41-23-25-9-5-4-6-10-25/h4-20,28,36-37H,3,21-23H2,1-2H3
InChIKeyFLZOGKAAHVTOLP-UHFFFAOYSA-N
MW542.68 g/mol
LogP7.88
Rot. Bonds6

About 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3328728) has the molecular formula C36H34N2O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3328728
Molecular FormulaC36H34N2O3
Molecular Weight542.68 g/mol
Exact Mass542.26
IUPAC Name9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(C)cc3)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H34N2O3/c1-3-34(40)38-32-12-8-7-11-30(32)37-31-21-28(26-15-13-24(2)14-16-26)22-33(39)35(31)36(38)27-17-19-29(20-18-27)41-23-25-9-5-4-6-10-25/h4-20,28,36-37H,3,21-23H2,1-2H3
InChIKeyFLZOGKAAHVTOLP-UHFFFAOYSA-N
XLogP7.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one 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

(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)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27838833
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40838389
(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1336523
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872
(6S,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
(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
methyl 4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1426255
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 3957509

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3328728) is 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(C)cc3)C2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FLZOGKAAHVTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O3/c1-3-34(40)38-32-12-8-7-11-30(32)37-31-21-28(26-15-13-24(2)14-16-26)22-33(39)35(31)36(38)27-17-19-29(20-18-27)41-23-25-9-5-4-6-10-25/h4-20,28,36-37H,3,21-23H2,1-2H3.
What are the key properties of 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 542.68 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3328728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).