N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

C36H41FN8O2 — CID 54555178

About N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (PubChem CID 54555178) has the molecular formula C36H41FN8O2 and a molecular weight of 636.78 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
• PubChem CID: 54555178
• Molecular Formula: C36H41FN8O2
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.33
• IUPAC Name: N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
• SMILES: C=CCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(-c4cn[nH]n4)ccc3OC)c3ccc(F)cc3)CC2)nc2ccccc21
• InChI: InChI=1S/C36H41FN8O2/c1-4-17-45-33-9-6-5-8-31(33)39-36(45)44-19-7-18-43(21-22-44)20-16-28(26-10-13-29(37)14-11-26)25-42(2)35(46)30-23-27(12-15-34(30)47-3)32-24-38-41-40-32/h4-6,8-15,23-24,28H,1,7,16-22,25H2,2-3H3,(H,38,40,41)
• InChIKey: ZMRCKTRECMYSCP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 95.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The IUPAC name of N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (CID 54555178) is N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The canonical SMILES for N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is C=CCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(-c4cn[nH]n4)ccc3OC)c3ccc(F)cc3)CC2)nc2ccccc21.

What is the InChIKey of N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The InChIKey is ZMRCKTRECMYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN8O2/c1-4-17-45-33-9-6-5-8-31(33)39-36(45)44-19-7-18-43(21-22-44)20-16-28(26-10-13-29(37)14-11-26)25-42(2)35(46)30-23-27(12-15-34(30)47-3)32-24-38-41-40-32/h4-6,8-15,23-24,28H,1,7,16-22,25H2,2-3H3,(H,38,40,41).

What are the key properties of N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide has a molecular weight of 636.78 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 54555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).