6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H22Cl2N2O — CID 17064456

IUPAC6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-15-9-11-16(12-10-15)17-13-22-24(23(31)14-17)26(18-5-4-6-19(27)25(18)28)30-21-8-3-2-7-20(21)29-22/h2-12,17,26,29-30H,13-14H2,1H3
InChIKeyCAGFESZVJRYACO-UHFFFAOYSA-N
MW449.38 g/mol
LogP7.28
Rot. Bonds2

About 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064456) has the molecular formula C26H22Cl2N2O and a molecular weight of 449.38 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064456
Molecular FormulaC26H22Cl2N2O
Molecular Weight449.38 g/mol
Exact Mass448.11
IUPAC Name6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-15-9-11-16(12-10-15)17-13-22-24(23(31)14-17)26(18-5-4-6-19(27)25(18)28)30-21-8-3-2-7-20(21)29-22/h2-12,17,26,29-30H,13-14H2,1H3
InChIKeyCAGFESZVJRYACO-UHFFFAOYSA-N
XLogP7.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6S,9S)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842238
(6R,9R)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842239
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3418559
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
(6R,9R)-6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1205158

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064456) is 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CAGFESZVJRYACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O/c1-15-9-11-16(12-10-15)17-13-22-24(23(31)14-17)26(18-5-4-6-19(27)25(18)28)30-21-8-3-2-7-20(21)29-22/h2-12,17,26,29-30H,13-14H2,1H3.
What are the key properties of 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 449.38 g/mol, XLogP of 7.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).