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

C27H26N2O3 — CID 4750490

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=CC(c4ccccc4)CC(=O)C32)ccc1O
InChIInChI=1S/C27H26N2O3/c1-2-32-25-16-18(12-13-23(25)30)27-26-22(28-20-10-6-7-11-21(20)29-27)14-19(15-24(26)31)17-8-4-3-5-9-17/h3-14,16,19,26-30H,2,15H2,1H3
InChIKeyGIUIPANMHBKFSU-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.63
Rot. Bonds4

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

6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4750490) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4750490
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=CC(c4ccccc4)CC(=O)C32)ccc1O
InChIInChI=1S/C27H26N2O3/c1-2-32-25-16-18(12-13-23(25)30)27-26-22(28-20-10-6-7-11-21(20)29-27)14-19(15-24(26)31)17-8-4-3-5-9-17/h3-14,16,19,26-30H,2,15H2,1H3
InChIKeyGIUIPANMHBKFSU-UHFFFAOYSA-N
XLogP5.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223
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
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4751194
6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3295131
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
(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
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-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 130067438

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4750490) is 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=CC(c4ccccc4)CC(=O)C32)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GIUIPANMHBKFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-2-32-25-16-18(12-13-23(25)30)27-26-22(28-20-10-6-7-11-21(20)29-27)14-19(15-24(26)31)17-8-4-3-5-9-17/h3-14,16,19,26-30H,2,15H2,1H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 426.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).