4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole

C28H24FN2O+ — CID 166051451

About 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole

4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole (PubChem CID 166051451) has the molecular formula C28H24FN2O+ and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole.

Molecular Properties

• Compound Name: 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
• PubChem CID: 166051451
• Molecular Formula: C28H24FN2O+
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.19
• IUPAC Name: 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
• SMILES: Cc1ccc2c(oc3c(-c4cccc5c4CN(C)C5)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C28H24FN2O/c1-17-10-11-20-21-12-13-23(29)26(19-8-6-7-18-15-30(2)16-22(18)19)28(21)32-27(20)25(17)24-9-4-5-14-31(24)3/h4-14H,15-16H2,1-3H3/q+1
• InChIKey: ABRTVGQRNNGCBU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 20.26 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	6.14
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 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole?

The IUPAC name of 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole (CID 166051451) is 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole.

What is the SMILES notation for 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole?

The canonical SMILES for 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole is Cc1ccc2c(oc3c(-c4cccc5c4CN(C)C5)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole?

The InChIKey is ABRTVGQRNNGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN2O/c1-17-10-11-20-21-12-13-23(29)26(19-8-6-7-18-15-30(2)16-22(18)19)28(21)32-27(20)25(17)24-9-4-5-14-31(24)3/h4-14H,15-16H2,1-3H3/q+1.

What are the key properties of 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole?

4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole has a molecular weight of 423.51 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 166051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).