N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

C41H48FN5O5 — CID 21223669

About N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223669) has the molecular formula C41H48FN5O5 and a molecular weight of 709.86 g/mol. Its IUPAC name is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223669
• Molecular Formula: C41H48FN5O5
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.36
• IUPAC Name: N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1ccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C41H48FN5O5/c1-44(40(48)32-25-37(50-3)39(52-5)38(26-32)51-4)28-31(30-13-17-34(49-2)18-14-30)19-22-45-20-8-21-46(24-23-45)41-43-35-9-6-7-10-36(35)47(41)27-29-11-15-33(42)16-12-29/h6-7,9-18,25-26,31H,8,19-24,27-28H2,1-5H3
• InChIKey: POPIKNIRIHIOFU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The IUPAC name of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223669) is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1ccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The InChIKey is POPIKNIRIHIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O5/c1-44(40(48)32-25-37(50-3)39(52-5)38(26-32)51-4)28-31(30-13-17-34(49-2)18-14-30)19-22-45-20-8-21-46(24-23-45)41-43-35-9-6-7-10-36(35)47(41)27-29-11-15-33(42)16-12-29/h6-7,9-18,25-26,31H,8,19-24,27-28H2,1-5H3.

What are the key properties of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 709.86 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).