(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C29H28N2O3 — CID 26779122

IUPAC(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-16,21,29-30H,3,17-18H2,1-2H3/t21-,29+/m0/s1
InChIKeyXYRSYLVKMNSXRU-KCWXNJEJSA-N
MW452.55 g/mol
LogP6.01
Rot. Bonds4

About (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 26779122) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID26779122
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-16,21,29-30H,3,17-18H2,1-2H3/t21-,29+/m0/s1
InChIKeyXYRSYLVKMNSXRU-KCWXNJEJSA-N
XLogP6.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-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

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
(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427609
(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
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018
(6R,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223019
(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
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41019592
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 26779122) is (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1.
What is the InChIKey of (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XYRSYLVKMNSXRU-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-27(33)31-25-12-8-7-11-23(25)30-24-17-21(19-13-15-22(34-2)16-14-19)18-26(32)28(24)29(31)20-9-5-4-6-10-20/h4-16,21,29-30H,3,17-18H2,1-2H3/t21-,29+/m0/s1.
What are the key properties of (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 452.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 26779122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).