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

C28H28N2O5 — CID 3138784

IUPAC9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C28H28N2O5/c1-33-24-11-9-16(14-26(24)35-3)18-12-21-27(23(32)13-18)28(17-8-10-22(31)25(15-17)34-2)30-20-7-5-4-6-19(20)29-21/h4-11,14-15,18,28-31H,12-13H2,1-3H3
InChIKeyXZWLZKXIAWPSPH-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.40
Rot. Bonds5

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

9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3138784) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3138784
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C28H28N2O5/c1-33-24-11-9-16(14-26(24)35-3)18-12-21-27(23(32)13-18)28(17-8-10-22(31)25(15-17)34-2)30-20-7-5-4-6-19(20)29-21/h4-11,14-15,18,28-31H,12-13H2,1-3H3
InChIKeyXZWLZKXIAWPSPH-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-(3,4-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

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
CID 3131377
(3s,11s)-11-(3-Chloro-4-Hydroxy-5-Methoxyphenyl)-3-Phenyl-2,3,4,5,10,11-Hexahydro-1h-Dibenzo[b,E][1,4]diazepin-1-One
CID 1092224
9,9-Dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874649
9,9-dimethyl-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879183
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
Cds1_004056
CID 2841632
11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867648
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841540
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2864948
3-(1,3-benzodioxol-5-yl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3149724

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3138784) is 9-(3,4-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-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XZWLZKXIAWPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-33-24-11-9-16(14-26(24)35-3)18-12-21-27(23(32)13-18)28(17-8-10-22(31)25(15-17)34-2)30-20-7-5-4-6-19(20)29-21/h4-11,14-15,18,28-31H,12-13H2,1-3H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3,4-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-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3138784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).