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

C26H23ClN2O — CID 17061417

IUPAC9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C26H23ClN2O/c1-16-5-4-6-18(13-16)26-25-23(28-21-7-2-3-8-22(21)29-26)14-19(15-24(25)30)17-9-11-20(27)12-10-17/h2-13,19,26,28-29H,14-15H2,1H3
InChIKeyIXZIZGGOGWTZJT-UHFFFAOYSA-N
MW414.94 g/mol
LogP6.63
Rot. Bonds2

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

9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061417) has the molecular formula C26H23ClN2O and a molecular weight of 414.94 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061417
Molecular FormulaC26H23ClN2O
Molecular Weight414.94 g/mol
Exact Mass414.15
IUPAC Name9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C26H23ClN2O/c1-16-5-4-6-18(13-16)26-25-23(28-21-7-2-3-8-22(21)29-26)14-19(15-24(25)30)17-9-11-20(27)12-10-17/h2-13,19,26,28-29H,14-15H2,1H3
InChIKeyIXZIZGGOGWTZJT-UHFFFAOYSA-N
XLogP6.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
(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-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
6-(3-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4211387
(6R,9R)-6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1205158
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088676
(6R,9R)-6-(3,4-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073302
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879822

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061417) is 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1.
What is the InChIKey of 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IXZIZGGOGWTZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O/c1-16-5-4-6-18(13-16)26-25-23(28-21-7-2-3-8-22(21)29-26)14-19(15-24(25)30)17-9-11-20(27)12-10-17/h2-13,19,26,28-29H,14-15H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 414.94 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).