6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H22Cl2N2O2 — CID 3131418

IUPAC6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-11-8-17(27)14-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3
InChIKeyXERYSQRSGASDII-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.98
Rot. Bonds3

About 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3131418) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3131418
Molecular FormulaC26H22Cl2N2O2
Molecular Weight465.38 g/mol
Exact Mass464.11
IUPAC Name6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-11-8-17(27)14-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3
InChIKeyXERYSQRSGASDII-UHFFFAOYSA-N
XLogP6.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-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

(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
6-(2,4-dichlorophenyl)-9-(2,5-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062746
6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064670
(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27125188
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3978384
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3131418) is 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XERYSQRSGASDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-11-8-17(27)14-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3.
What are the key properties of 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 465.38 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3131418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).