(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

C34H30Cl2N2O3 — CID 94484305

IUPAC(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
SMILESCCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C34H30Cl2N2O3/c1-2-40-32-19-23(11-16-31(32)41-20-21-7-12-25(35)13-8-21)34-33-29(37-27-5-3-4-6-28(27)38-34)17-24(18-30(33)39)22-9-14-26(36)15-10-22/h3-16,19,24,34,37-38H,2,17-18,20H2,1H3/t24-,34+/m0/s1
InChIKeyWKHDPUCKQSJOJS-YUYWZBKDSA-N
MW585.53 g/mol
LogP8.95
Rot. Bonds7

About (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

(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 (PubChem CID 94484305) has the molecular formula C34H30Cl2N2O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94484305
Molecular FormulaC34H30Cl2N2O3
Molecular Weight585.53 g/mol
Exact Mass584.16
IUPAC Name(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
SMILESCCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C34H30Cl2N2O3/c1-2-40-32-19-23(11-16-31(32)41-20-21-7-12-25(35)13-8-21)34-33-29(37-27-5-3-4-6-28(27)38-34)17-24(18-30(33)39)22-9-14-26(36)15-10-22/h3-16,19,24,34,37-38H,2,17-18,20H2,1H3/t24-,34+/m0/s1
InChIKeyWKHDPUCKQSJOJS-YUYWZBKDSA-N
XLogP8.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064567
(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
6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3721746
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
6-(3-ethoxy-4-propan-2-yloxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062091
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084464
[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 17065092

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is WKHDPUCKQSJOJS-YUYWZBKDSA-N. The full InChI is InChI=1S/C34H30Cl2N2O3/c1-2-40-32-19-23(11-16-31(32)41-20-21-7-12-25(35)13-8-21)34-33-29(37-27-5-3-4-6-28(27)38-34)17-24(18-30(33)39)22-9-14-26(36)15-10-22/h3-16,19,24,34,37-38H,2,17-18,20H2,1H3/t24-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.53 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94484305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).