9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C28H20FN2O+ — CID 140827763

About 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 140827763) has the molecular formula C28H20FN2O+ and a molecular weight of 419.48 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 140827763
• Molecular Formula: C28H20FN2O+
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.16
• IUPAC Name: 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: Cc1c(-c2cc(-c3ccc(F)cc3)cc[n+]2C)c2oc3ncccc3c2c2ccccc12
• InChI: InChI=1S/C28H20FN2O/c1-17-21-6-3-4-7-22(21)26-23-8-5-14-30-28(23)32-27(26)25(17)24-16-19(13-15-31(24)2)18-9-11-20(29)12-10-18/h3-16H,1-2H3/q+1
• InChIKey: RFOSKTBWMZEUQI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	6.74
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 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 140827763) is 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1c(-c2cc(-c3ccc(F)cc3)cc[n+]2C)c2oc3ncccc3c2c2ccccc12.

What is the InChIKey of 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is RFOSKTBWMZEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN2O/c1-17-21-6-3-4-7-22(21)26-23-8-5-14-30-28(23)32-27(26)25(17)24-16-19(13-15-31(24)2)18-9-11-20(29)12-10-18/h3-16H,1-2H3/q+1.

What are the key properties of 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 419.48 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 140827763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).