ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H32FN3O3 — CID 92747232

About ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 92747232) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 92747232
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H32FN3O3/c1-2-36-28(34)22-11-9-20(10-12-22)18-31-29(35)33-19-23-6-3-4-7-25(23)32-17-5-8-26(32)27(33)21-13-15-24(30)16-14-21/h3-8,13-17,20,22,27H,2,9-12,18-19H2,1H3,(H,31,35)/t20?,22?,27-/m0/s1
• InChIKey: DMSUWVIUSINEAL-RIQBOWGZSA-N
• XLogP: 5.60
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 92747232) is ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)CC1.

What is the InChIKey of ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The InChIKey is DMSUWVIUSINEAL-RIQBOWGZSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-2-36-28(34)22-11-9-20(10-12-22)18-31-29(35)33-19-23-6-3-4-7-25(23)32-17-5-8-26(32)27(33)21-13-15-24(30)16-14-21/h3-8,13-17,20,22,27H,2,9-12,18-19H2,1H3,(H,31,35)/t20?,22?,27-/m0/s1.

What are the key properties of ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 92747232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).