9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C35H34N2O3 — CID 17062215

IUPAC9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C35H34N2O3/c1-3-23-13-15-25(16-14-23)27-19-30-34(31(38)20-27)35(37-29-12-8-7-11-28(29)36-30)26-17-18-32(33(21-26)39-2)40-22-24-9-5-4-6-10-24/h4-18,21,27,35-37H,3,19-20,22H2,1-2H3
InChIKeyATFFHALPZHCRGN-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.82
Rot. Bonds7

About 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062215) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17062215
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C35H34N2O3/c1-3-23-13-15-25(16-14-23)27-19-30-34(31(38)20-27)35(37-29-12-8-7-11-28(29)36-30)26-17-18-32(33(21-26)39-2)40-22-24-9-5-4-6-10-24/h4-18,21,27,35-37H,3,19-20,22H2,1-2H3
InChIKeyATFFHALPZHCRGN-UHFFFAOYSA-N
XLogP7.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064415
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
(6R,9S)-6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084376
6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878690
(6R,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
7-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059
6-(4-ethylphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063668
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063998

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062215) is 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ATFFHALPZHCRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-3-23-13-15-25(16-14-23)27-19-30-34(31(38)20-27)35(37-29-12-8-7-11-28(29)36-30)26-17-18-32(33(21-26)39-2)40-22-24-9-5-4-6-10-24/h4-18,21,27,35-37H,3,19-20,22H2,1-2H3.
What are the key properties of 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 530.67 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).