(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

C29H29ClN2O6 — CID 1264834

IUPAC(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
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1O
InChIInChI=1S/C29H29ClN2O6/c1-35-23-14-17(9-18(30)28(23)34)27-26-21(31-19-7-5-6-8-20(19)32-27)10-15(11-22(26)33)16-12-24(36-2)29(38-4)25(13-16)37-3/h5-9,12-15,27,31-32,34H,10-11H2,1-4H3/t15-,27+/m0/s1
InChIKeyJLANFYPDAWHHAF-KUNJGFBQSA-N
MW537.01 g/mol
LogP6.06
Rot. Bonds6

About (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

(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 (PubChem CID 1264834) has the molecular formula C29H29ClN2O6 and a molecular weight of 537.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1264834
Molecular FormulaC29H29ClN2O6
Molecular Weight537.01 g/mol
Exact Mass536.17
IUPAC Name(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
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1O
InChIInChI=1S/C29H29ClN2O6/c1-35-23-14-17(9-18(30)28(23)34)27-26-21(31-19-7-5-6-8-20(19)32-27)10-15(11-22(26)33)16-12-24(36-2)29(38-4)25(13-16)37-3/h5-9,12-15,27,31-32,34H,10-11H2,1-4H3/t15-,27+/m0/s1
InChIKeyJLANFYPDAWHHAF-KUNJGFBQSA-N
XLogP6.06
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891524
(6S,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092224
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879822
6-(2-chlorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3558873
(6S,9S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039479
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
(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
6-(2-chloro-6-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3681858
(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092233
(6S,9S)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
(6S,9S)-6-(6-chloro-1,3-benzodioxol-5-yl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485336

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1O.
What is the InChIKey of (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?
The InChIKey is JLANFYPDAWHHAF-KUNJGFBQSA-N. The full InChI is InChI=1S/C29H29ClN2O6/c1-35-23-14-17(9-18(30)28(23)34)27-26-21(31-19-7-5-6-8-20(19)32-27)10-15(11-22(26)33)16-12-24(36-2)29(38-4)25(13-16)37-3/h5-9,12-15,27,31-32,34H,10-11H2,1-4H3/t15-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.01 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).