methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C23H24N2O5 — CID 7225494

IUPACmethyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C23H24N2O5/c1-12-10-16-20(22(27)19(12)23(28)30-3)21(13-8-9-17(26)18(11-13)29-2)25-15-7-5-4-6-14(15)24-16/h4-9,11-12,19,21,24-26H,10H2,1-3H3/t12-,19+,21+/m1/s1
InChIKeySMBZXELZRDVSAT-SIJSFFJVSA-N
MW408.45 g/mol
LogP3.63
Rot. Bonds3

About methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 7225494) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID7225494
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C23H24N2O5/c1-12-10-16-20(22(27)19(12)23(28)30-3)21(13-8-9-17(26)18(11-13)29-2)25-15-7-5-4-6-14(15)24-16/h4-9,11-12,19,21,24-26H,10H2,1-3H3/t12-,19+,21+/m1/s1
InChIKeySMBZXELZRDVSAT-SIJSFFJVSA-N
XLogP3.63
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 3158407
methyl 6-(3-bromo-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2938259
methyl (6S,8S,9S)-6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1253530
methyl 6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2975687
methyl (6S,8R,9R)-9-methyl-6-naphthalen-2-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878229
methyl (6R,8R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 26516907
methyl (6R,8S,9S)-6-(3-bromophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094471
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11879921
methyl (6R,8S,9R)-6-(4-ethylphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1050954
methyl (6R,8S,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 98326587
methyl (6S,8R,9S)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41299767
methyl (6S,8R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 26516982

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 7225494) is methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is SMBZXELZRDVSAT-SIJSFFJVSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-12-10-16-20(22(27)19(12)23(28)30-3)21(13-8-9-17(26)18(11-13)29-2)25-15-7-5-4-6-14(15)24-16/h4-9,11-12,19,21,24-26H,10H2,1-3H3/t12-,19+,21+/m1/s1.
What are the key properties of methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 7225494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).