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

C27H24FN2O+ — CID 123754359

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

8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123754359) has the molecular formula C27H24FN2O+ and a molecular weight of 411.50 g/mol. Its IUPAC name is 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123754359
• Molecular Formula: C27H24FN2O+
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.19
• IUPAC Name: 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2cccc(F)c2)c[n+]1C
• InChI: InChI=1S/C27H24FN2O/c1-16(2)23-12-11-22-21-10-8-17(3)25(26(21)31-27(22)29-23)24-13-9-19(15-30(24)4)18-6-5-7-20(28)14-18/h5-16H,1-4H3/q+1
• InChIKey: IBBGSJAFFPCLHD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.50
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-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 123754359) is 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2cccc(F)c2)c[n+]1C.

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

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

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

8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 411.50 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123754359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).