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

C30H32N2O6 — CID 3419157

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C30H32N2O6/c1-5-38-25-14-17(10-11-23(25)33)29-28-22(31-20-8-6-7-9-21(20)32-29)12-18(13-24(28)34)19-15-26(35-2)30(37-4)27(16-19)36-3/h6-11,14-16,18,29,31-33H,5,12-13H2,1-4H3
InChIKeyNPFSRCMXDREDAL-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.80
Rot. Bonds7

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

6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3419157) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3419157
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C30H32N2O6/c1-5-38-25-14-17(10-11-23(25)33)29-28-22(31-20-8-6-7-9-21(20)32-29)12-18(13-24(28)34)19-15-26(35-2)30(37-4)27(16-19)36-3/h6-11,14-16,18,29,31-33H,5,12-13H2,1-4H3
InChIKeyNPFSRCMXDREDAL-UHFFFAOYSA-N
XLogP5.80
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063229
6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061745
(6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264834
(6R,9R)-6-(4-propan-2-ylphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1050988
9-(4-ethoxy-3-methoxyphenyl)-6-(3-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063338
9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879822
6-(3-bromo-4,5-dimethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3913449
(6S,9S)-6-(4-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264839

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3419157) is 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NPFSRCMXDREDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-5-38-25-14-17(10-11-23(25)33)29-28-22(31-20-8-6-7-9-21(20)32-29)12-18(13-24(28)34)19-15-26(35-2)30(37-4)27(16-19)36-3/h6-11,14-16,18,29,31-33H,5,12-13H2,1-4H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 516.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3419157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).