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

C26H24N2O2 — CID 4145021

IUPAC6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2C=C3Nc4ccccc4NC(c4cccc(O)c4)C3C(=O)C2)cc1
InChIInChI=1S/C26H24N2O2/c1-16-9-11-17(12-10-16)19-14-23-25(24(30)15-19)26(18-5-4-6-20(29)13-18)28-22-8-3-2-7-21(22)27-23/h2-14,19,25-29H,15H2,1H3
InChIKeyXYNGHCJZDFQWJZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.54
Rot. Bonds2

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

6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4145021) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4145021
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2C=C3Nc4ccccc4NC(c4cccc(O)c4)C3C(=O)C2)cc1
InChIInChI=1S/C26H24N2O2/c1-16-9-11-17(12-10-16)19-14-23-25(24(30)15-19)26(18-5-4-6-20(29)13-18)28-22-8-3-2-7-21(22)27-23/h2-14,19,25-29H,15H2,1H3
InChIKeyXYNGHCJZDFQWJZ-UHFFFAOYSA-N
XLogP5.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057220
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
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-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558
6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2267651
2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 5046988
(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-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4145021) is 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2C=C3Nc4ccccc4NC(c4cccc(O)c4)C3C(=O)C2)cc1.
What is the InChIKey of 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XYNGHCJZDFQWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-16-9-11-17(12-10-16)19-14-23-25(24(30)15-19)26(18-5-4-6-20(29)13-18)28-22-8-3-2-7-21(22)27-23/h2-14,19,25-29H,15H2,1H3.
What are the key properties of 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 396.49 g/mol, XLogP of 5.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4145021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).