8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C27H24FN2O+ — CID 157449946

About 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 157449946) has the molecular formula C27H24FN2O+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157449946
• Molecular Formula: C27H24FN2O+
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.21
• IUPAC Name: 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncccc34)c2)ccc1F
• InChI: InChI=1S/C27H24FN2O/c1-16(2)22-14-18(8-10-23(22)28)19-11-13-30(4)24(15-19)25-17(3)7-9-20-21-6-5-12-29-27(21)31-26(20)25/h5-16H,1-4H3/q+1/i1D3,16D
• InChIKey: HZWJPNYYUNXROG-KFHHUZHISA-N
• XLogP: 6.71
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 157449946) is 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(C)c1cc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncccc34)c2)ccc1F.

What is the InChIKey of 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is HZWJPNYYUNXROG-KFHHUZHISA-N. The full InChI is InChI=1S/C27H24FN2O/c1-16(2)22-14-18(8-10-23(22)28)19-11-13-30(4)24(15-19)25-17(3)7-9-20-21-6-5-12-29-27(21)31-26(20)25/h5-16H,1-4H3/q+1/i1D3,16D.

What are the key properties of 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 415.52 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157449946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).