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

C30H33ClF2N2O3 — CID 142257105

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

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride (PubChem CID 142257105) has the molecular formula C30H33ClF2N2O3 and a molecular weight of 543.05 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride
• PubChem CID: 142257105
• Molecular Formula: C30H33ClF2N2O3
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.21
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.[Cl-]
• InChI: InChI=1S/C30H33F2N2O3.ClH/c31-25-13-11-23(12-14-25)21-33(28-10-5-4-9-27(28)32)30(35)37-29-22-34(18-15-24(29)16-19-34)17-6-20-36-26-7-2-1-3-8-26;/h1-5,7-14,24,29H,6,15-22H2;1H/q+1;/p-1/t24?,29-,34?;/m0./s1
• InChIKey: IMSCYZLSYFTRPR-CYFCJVRHSA-M
• XLogP: 3.19
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride (CID 142257105) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride.

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

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.[Cl-].

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

The InChIKey is IMSCYZLSYFTRPR-CYFCJVRHSA-M. The full InChI is InChI=1S/C30H33F2N2O3.ClH/c31-25-13-11-23(12-14-25)21-33(28-10-5-4-9-27(28)32)30(35)37-29-22-34(18-15-24(29)16-19-34)17-6-20-36-26-7-2-1-3-8-26;/h1-5,7-14,24,29H,6,15-22H2;1H/q+1;/p-1/t24?,29-,34?;/m0./s1.

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

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride has a molecular weight of 543.05 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride is sourced from PubChem (CID 142257105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).