[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate

C32H28N2O5S — CID 1256284

IUPAC[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIInChI=1S/C32H28N2O5S/c1-37-22-12-9-19(10-13-22)21-16-25-30(26(35)17-21)31(34-24-7-4-3-6-23(24)33-25)20-11-14-27(28(18-20)38-2)39-32(36)29-8-5-15-40-29/h3-15,18,21,31,33-34H,16-17H2,1-2H3/t21-,31-/m1/s1
InChIKeyQNYCOARKEOLHSB-ROTAYESASA-N
MW552.65 g/mol
LogP6.96
Rot. Bonds6

About [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate (PubChem CID 1256284) has the molecular formula C32H28N2O5S and a molecular weight of 552.65 g/mol. Its IUPAC name is [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate
PubChem CID1256284
Molecular FormulaC32H28N2O5S
Molecular Weight552.65 g/mol
Exact Mass552.17
IUPAC Name[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIInChI=1S/C32H28N2O5S/c1-37-22-12-9-19(10-13-22)21-16-25-30(26(35)17-21)31(34-24-7-4-3-6-23(24)33-25)20-11-14-27(28(18-20)38-2)39-32(36)29-8-5-15-40-29/h3-15,18,21,31,33-34H,16-17H2,1-2H3/t21-,31-/m1/s1
InChIKeyQNYCOARKEOLHSB-ROTAYESASA-N
XLogP6.96
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[2-methoxy-4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018988
[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018986
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1038625
[4-[9-(4-fluorophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 17063756
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
(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)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate (CID 1256284) is [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1.
What is the InChIKey of [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is QNYCOARKEOLHSB-ROTAYESASA-N. The full InChI is InChI=1S/C32H28N2O5S/c1-37-22-12-9-19(10-13-22)21-16-25-30(26(35)17-21)31(34-24-7-4-3-6-23(24)33-25)20-11-14-27(28(18-20)38-2)39-32(36)29-8-5-15-40-29/h3-15,18,21,31,33-34H,16-17H2,1-2H3/t21-,31-/m1/s1.
What are the key properties of [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1256284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).