N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C38H43F2N5O5 — CID 21223490

About N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223490) has the molecular formula C38H43F2N5O5 and a molecular weight of 687.79 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223490
• Molecular Formula: C38H43F2N5O5
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccc(F)c(F)c2)cc(OC)c1OC
• InChI: InChI=1S/C38H43F2N5O5/c1-42(37(46)28-22-34(47-2)36(49-4)35(23-28)48-3)24-27(26-12-13-30(39)31(40)21-26)14-17-43-15-8-16-44(19-18-43)38-41-32-10-5-6-11-33(32)45(38)25-29-9-7-20-50-29/h5-7,9-13,20-23,27H,8,14-19,24-25H2,1-4H3
• InChIKey: HXFXFXSQFDQFQG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 85.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223490) is N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccc(F)c(F)c2)cc(OC)c1OC.

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

The InChIKey is HXFXFXSQFDQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N5O5/c1-42(37(46)28-22-34(47-2)36(49-4)35(23-28)48-3)24-27(26-12-13-30(39)31(40)21-26)14-17-43-15-8-16-44(19-18-43)38-41-32-10-5-6-11-33(32)45(38)25-29-9-7-20-50-29/h5-7,9-13,20-23,27H,8,14-19,24-25H2,1-4H3.

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

N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 687.79 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).