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

C25H27BrN2O5 — CID 26516982

About 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

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 (PubChem CID 26516982) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 26516982
• Molecular Formula: C25H27BrN2O5
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.11
• IUPAC Name: 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
• SMILES: CCOc1c(Br)cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC
• InChI: InChI=1S/C25H27BrN2O5/c1-5-33-24-15(26)11-14(12-19(24)31-3)22-21-18(27-16-8-6-7-9-17(16)28-22)10-13(2)20(23(21)29)25(30)32-4/h6-9,11-13,20,22,27-28H,5,10H2,1-4H3/t13-,20+,22-/m0/s1
• InChIKey: CNGZIZNNVJIDBZ-NJDIQBRYSA-N
• XLogP: 5.09
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1c(Br)cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC.

What is the InChIKey of 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?

The InChIKey is CNGZIZNNVJIDBZ-NJDIQBRYSA-N. The full InChI is InChI=1S/C25H27BrN2O5/c1-5-33-24-15(26)11-14(12-19(24)31-3)22-21-18(27-16-8-6-7-9-17(16)28-22)10-13(2)20(23(21)29)25(30)32-4/h6-9,11-13,20,22,27-28H,5,10H2,1-4H3/t13-,20+,22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 515.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 26516982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).