[1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C29H30F3N2O2+ — CID 69276281

About [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

[1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69276281) has the molecular formula C29H30F3N2O2+ and a molecular weight of 495.57 g/mol. Its IUPAC name is [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69276281
• Molecular Formula: C29H30F3N2O2+
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(OC1C[N+]2(CCc3cccc(F)c3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C29H30F3N2O2/c30-24-10-8-22(9-11-24)19-33(27-7-2-1-6-26(27)32)29(35)36-28-20-34(16-13-23(28)14-17-34)15-12-21-4-3-5-25(31)18-21/h1-11,18,23,28H,12-17,19-20H2/q+1
• InChIKey: GHQNGRIHJJXDNX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69276281) is [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCc3cccc(F)c3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.

What is the InChIKey of [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is GHQNGRIHJJXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N2O2/c30-24-10-8-22(9-11-24)19-33(27-7-2-1-6-26(27)32)29(35)36-28-20-34(16-13-23(28)14-17-34)15-12-21-4-3-5-25(31)18-21/h1-11,18,23,28H,12-17,19-20H2/q+1.

What are the key properties of [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

[1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 495.57 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69276281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).