[2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate

C35H38N2O4 — CID 94485377

About [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate

[2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate (PubChem CID 94485377) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate
• PubChem CID: 94485377
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate
• SMILES: CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(=O)C1CCCCC1
• InChI: InChI=1S/C35H38N2O4/c1-3-40-32-21-25(17-18-31(32)41-35(39)24-9-5-4-6-10-24)34-33-29(36-27-11-7-8-12-28(27)37-34)19-26(20-30(33)38)23-15-13-22(2)14-16-23/h7-8,11-18,21,24,26,34,36-37H,3-6,9-10,19-20H2,1-2H3/t26-,34+/m0/s1
• InChIKey: GFDYQILSERCGFQ-UVMFRMCBSA-N
• XLogP: 7.86
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate?

The IUPAC name of [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate (CID 94485377) is [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate.

What is the SMILES notation for [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate?

The canonical SMILES for [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate is CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(=O)C1CCCCC1.

What is the InChIKey of [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate?

The InChIKey is GFDYQILSERCGFQ-UVMFRMCBSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-3-40-32-21-25(17-18-31(32)41-35(39)24-9-5-4-6-10-24)34-33-29(36-27-11-7-8-12-28(27)37-34)19-26(20-30(33)38)23-15-13-22(2)14-16-23/h7-8,11-18,21,24,26,34,36-37H,3-6,9-10,19-20H2,1-2H3/t26-,34+/m0/s1.

What are the key properties of [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate?

[2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate has a molecular weight of 550.70 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(6R,9S)-9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 94485377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).