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

C28H28N2O5 — CID 17061797

IUPAC9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C28H28N2O5/c1-33-18-9-11-25(34-2)19(15-18)17-12-22-27(24(32)13-17)28(16-8-10-23(31)26(14-16)35-3)30-21-7-5-4-6-20(21)29-22/h4-11,14-15,17,28-31H,12-13H2,1-3H3
InChIKeyCKZOVXBUQJBSIR-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.40
Rot. Bonds5

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

9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061797) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061797
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C28H28N2O5/c1-33-18-9-11-25(34-2)19(15-18)17-12-22-27(24(32)13-17)28(16-8-10-23(31)26(14-16)35-3)30-21-7-5-4-6-20(21)29-22/h4-11,14-15,17,28-31H,12-13H2,1-3H3
InChIKeyCKZOVXBUQJBSIR-UHFFFAOYSA-N
XLogP5.40
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499278
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062936
[2-methoxy-4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018988
[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018986
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94854842
9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062775
6-(2,4-dichlorophenyl)-9-(2,5-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062746
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063745
6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065170

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061797) is 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)c(OC)c2)c1.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CKZOVXBUQJBSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-33-18-9-11-25(34-2)19(15-18)17-12-22-27(24(32)13-17)28(16-8-10-23(31)26(14-16)35-3)30-21-7-5-4-6-20(21)29-22/h4-11,14-15,17,28-31H,12-13H2,1-3H3.
What are the key properties of 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 472.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).