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

C23H23N3O7 — CID 26516907

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O7/c1-11-8-15-19(22(28)18(11)23(29)33-3)20(25-14-7-5-4-6-13(14)24-15)12-9-16(26(30)31)21(27)17(10-12)32-2/h4-7,9-11,18,20,24-25,27H,8H2,1-3H3/t11-,18+,20+/m0/s1
InChIKeyFNHQEYMREDRGCH-QXJJSNKBSA-N
MW453.45 g/mol
LogP3.54
Rot. Bonds4

About 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

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 (PubChem CID 26516907) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID26516907
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O7/c1-11-8-15-19(22(28)18(11)23(29)33-3)20(25-14-7-5-4-6-13(14)24-15)12-9-16(26(30)31)21(27)17(10-12)32-2/h4-7,9-11,18,20,24-25,27H,8H2,1-3H3/t11-,18+,20+/m0/s1
InChIKeyFNHQEYMREDRGCH-QXJJSNKBSA-N
XLogP3.54
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (6R,8R,9S)-9-methyl-6-(2-nitrophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11881686
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705449
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-bromo-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2938259
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,9S)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41106620
methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 6554702
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264481
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is FNHQEYMREDRGCH-QXJJSNKBSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-11-8-15-19(22(28)18(11)23(29)33-3)20(25-14-7-5-4-6-13(14)24-15)12-9-16(26(30)31)21(27)17(10-12)32-2/h4-7,9-11,18,20,24-25,27H,8H2,1-3H3/t11-,18+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26516907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).