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

C34H32N2O4 — CID 17064415

IUPAC9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)c1
InChIInChI=1S/C34H32N2O4/c1-38-26-12-8-11-23(17-26)25-18-29-33(30(37)19-25)34(36-28-14-7-6-13-27(28)35-29)24-15-16-31(32(20-24)39-2)40-21-22-9-4-3-5-10-22/h3-17,20,25,34-36H,18-19,21H2,1-2H3
InChIKeyFHRWMYBNXXSKAM-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.26
Rot. Bonds7

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

9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064415) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064415
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)c1
InChIInChI=1S/C34H32N2O4/c1-38-26-12-8-11-23(17-26)25-18-29-33(30(37)19-25)34(36-28-14-7-6-13-27(28)35-29)24-15-16-31(32(20-24)39-2)40-21-22-9-4-3-5-10-22/h3-17,20,25,34-36H,18-19,21H2,1-2H3
InChIKeyFHRWMYBNXXSKAM-UHFFFAOYSA-N
XLogP7.26
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215
9-(4-ethoxy-3-methoxyphenyl)-6-(3-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063338
7-(3-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062698
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
(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-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063683
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064415) is 9-(3-methoxyphenyl)-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-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCc3ccccc3)c(OC)c2)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FHRWMYBNXXSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-38-26-12-8-11-23(17-26)25-18-29-33(30(37)19-25)34(36-28-14-7-6-13-27(28)35-29)24-15-16-31(32(20-24)39-2)40-21-22-9-4-3-5-10-22/h3-17,20,25,34-36H,18-19,21H2,1-2H3.
What are the key properties of 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 532.64 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).