(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

C29H27ClN2O6 — CID 94485336

IUPAC(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
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc(OC)c1OC
InChIInChI=1S/C29H27ClN2O6/c1-34-25-10-16(11-26(35-2)29(25)36-3)15-8-21-27(22(33)9-15)28(32-20-7-5-4-6-19(20)31-21)17-12-23-24(13-18(17)30)38-14-37-23/h4-7,10-13,15,28,31-32H,8-9,14H2,1-3H3/t15-,28+/m0/s1
InChIKeyUPIZWWQFBASRMW-OHZJNBGDSA-N
MW535.00 g/mol
LogP6.07
Rot. Bonds5

About (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

(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 (PubChem CID 94485336) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94485336
Molecular FormulaC29H27ClN2O6
Molecular Weight535.00 g/mol
Exact Mass534.16
IUPAC Name(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
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc(OC)c1OC
InChIInChI=1S/C29H27ClN2O6/c1-34-25-10-16(11-26(35-2)29(25)36-3)15-8-21-27(22(33)9-15)28(32-20-7-5-4-6-19(20)31-21)17-12-23-24(13-18(17)30)38-14-37-23/h4-7,10-13,15,28,31-32H,8-9,14H2,1-3H3/t15-,28+/m0/s1
InChIKeyUPIZWWQFBASRMW-OHZJNBGDSA-N
XLogP6.07
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

6-(2-chlorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3558873
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(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
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-chloro-6-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3681858
(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-(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
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977
(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881399
(6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119579
[4-[(6S,9R)-9-(1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 1335000
6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061745

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is UPIZWWQFBASRMW-OHZJNBGDSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-34-25-10-16(11-26(35-2)29(25)36-3)15-8-21-27(22(33)9-15)28(32-20-7-5-4-6-19(20)31-21)17-12-23-24(13-18(17)30)38-14-37-23/h4-7,10-13,15,28,31-32H,8-9,14H2,1-3H3/t15-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.00 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94485336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).