8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

C81H72F3N6O3+3 — CID 159100142

About 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 159100142) has the molecular formula C81H72F3N6O3+3 and a molecular weight of 1255.63 g/mol. Its IUPAC name is 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159100142
• Molecular Formula: C81H72F3N6O3+3
• Molecular Weight: 1255.63 g/mol
• Exact Mass: 1254.69
• IUPAC Name: 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3c(-c4ccc(F)cc4)ccc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4F)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4F)c[n+]3C)c(C)ccc12)C([2H])([2H])[2H]
• InChI: InChI=1S/3C27H24FN2O/c1-16(2)23-14-13-22-21-12-7-17(3)24(26(21)31-27(22)29-23)25-20(6-5-15-30(25)4)18-8-10-19(28)11-9-18;1-16(2)23-13-12-21-20-11-9-17(3)25(26(20)31-27(21)29-23)24-14-10-18(15-30(24)4)19-7-5-6-8-22(19)28;1-16(2)23-12-11-21-20-10-9-17(3)25(26(20)31-27(21)29-23)24-15-18(13-14-30(24)4)19-7-5-6-8-22(19)28/h3*5-16H,1-4H3/q3*+1/i3*1D3,2D3,16D
• InChIKey: CISVVDUZPYQVDN-UITQIQIVSA-N
• XLogP: 20.13
• TPSA: 89.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.63
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 159100142) is 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3c(-c4ccc(F)cc4)ccc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4F)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4F)c[n+]3C)c(C)ccc12)C([2H])([2H])[2H].

What is the InChIKey of 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CISVVDUZPYQVDN-UITQIQIVSA-N. The full InChI is InChI=1S/3C27H24FN2O/c1-16(2)23-14-13-22-21-12-7-17(3)24(26(21)31-27(22)29-23)25-20(6-5-15-30(25)4)18-8-10-19(28)11-9-18;1-16(2)23-13-12-21-20-11-9-17(3)25(26(20)31-27(21)29-23)24-14-10-18(15-30(24)4)19-7-5-6-8-22(19)28;1-16(2)23-12-11-21-20-10-9-17(3)25(26(20)31-27(21)29-23)24-15-18(13-14-30(24)4)19-7-5-6-8-22(19)28/h3*5-16H,1-4H3/q3*+1/i3*1D3,2D3,16D.

What are the key properties of 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1255.63 g/mol, XLogP of 20.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159100142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).