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

C29H30F3N2O3+ — CID 69278094

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

[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278094) has the molecular formula C29H30F3N2O3+ and a molecular weight of 511.56 g/mol. Its IUPAC name is [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69278094
• Molecular Formula: C29H30F3N2O3+
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.22
• IUPAC Name: [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(OC1C[N+]2(CCOc3ccccc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C29H30F3N2O3/c30-23-11-9-21(10-12-23)19-33(26-7-3-1-5-24(26)31)29(35)37-28-20-34(15-13-22(28)14-16-34)17-18-36-27-8-4-2-6-25(27)32/h1-12,22,28H,13-20H2/q+1
• InChIKey: MYNQDBGKCALNSA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278094) is [1-[2-(2-fluorophenoxy)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-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCOc3ccccc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.

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

The InChIKey is MYNQDBGKCALNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N2O3/c30-23-11-9-21(10-12-23)19-33(26-7-3-1-5-24(26)31)29(35)37-28-20-34(15-13-22(28)14-16-34)17-18-36-27-8-4-2-6-25(27)32/h1-12,22,28H,13-20H2/q+1.

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

[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 511.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).