9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H21ClN2OS — CID 5222718

IUPAC9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccccc3NC3=CC(c4ccccc4Cl)CC(=O)C32)s1
InChIInChI=1S/C24H21ClN2OS/c1-14-10-11-22(29-14)24-23-20(26-18-8-4-5-9-19(18)27-24)12-15(13-21(23)28)16-6-2-3-7-17(16)25/h2-12,15,23-24,26-27H,13H2,1H3
InChIKeyZWEADDDHKMJOPH-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.55
Rot. Bonds2

About 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 5222718) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID5222718
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccccc3NC3=CC(c4ccccc4Cl)CC(=O)C32)s1
InChIInChI=1S/C24H21ClN2OS/c1-14-10-11-22(29-14)24-23-20(26-18-8-4-5-9-19(18)27-24)12-15(13-21(23)28)16-6-2-3-7-17(16)25/h2-12,15,23-24,26-27H,13H2,1H3
InChIKeyZWEADDDHKMJOPH-UHFFFAOYSA-N
XLogP6.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[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

6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057227
6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4751194
6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4754203
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057220

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 5222718) is 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2Nc3ccccc3NC3=CC(c4ccccc4Cl)CC(=O)C32)s1.
What is the InChIKey of 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZWEADDDHKMJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-14-10-11-22(29-14)24-23-20(26-18-8-4-5-9-19(18)27-24)12-15(13-21(23)28)16-6-2-3-7-17(16)25/h2-12,15,23-24,26-27H,13H2,1H3.
What are the key properties of 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 420.97 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5222718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).