1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one

C31H31F2N5O4 — CID 156805153

About 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one (PubChem CID 156805153) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one
• PubChem CID: 156805153
• Molecular Formula: C31H31F2N5O4
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.23
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one
• SMILES: CCOc1ccc2cc(-c3ccc4nc(CN(C)CC5COC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
• InChI: InChI=1S/C31H31F2N5O4/c1-4-41-28-12-6-21-13-24(30(39)38(29(21)35-28)22-7-9-23(10-8-22)42-31(32)33)20-5-11-25-26(14-20)37(3)27(34-25)16-36(2)15-19-17-40-18-19/h5-14,19,31H,4,15-18H2,1-3H3
• InChIKey: NAHWJTZDKGBRGH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one (CID 156805153) is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one is CCOc1ccc2cc(-c3ccc4nc(CN(C)CC5COC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one?

The InChIKey is NAHWJTZDKGBRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-4-41-28-12-6-21-13-24(30(39)38(29(21)35-28)22-7-9-23(10-8-22)42-31(32)33)20-5-11-25-26(14-20)37(3)27(34-25)16-36(2)15-19-17-40-18-19/h5-14,19,31H,4,15-18H2,1-3H3.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one?

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one has a molecular weight of 575.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[3-methyl-2-[[methyl(oxetan-3-ylmethyl)amino]methyl]benzimidazol-5-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 156805153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).