benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate

C38H39F3N3O4+ — CID 69274795

About benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate

benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate (PubChem CID 69274795) has the molecular formula C38H39F3N3O4+ and a molecular weight of 658.74 g/mol. Its IUPAC name is benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate
• PubChem CID: 69274795
• Molecular Formula: C38H39F3N3O4+
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.29
• IUPAC Name: benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate
• SMILES: O=C(OCc1ccccc1)N(CCC[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)cc1)c1ccccc1F)C2)c1ccccc1F
• InChI: InChI=1S/C38H39F3N3O4/c39-31-17-15-28(16-18-31)25-43(35-14-7-5-12-33(35)41)38(46)48-36-26-44(23-19-30(36)20-24-44)22-8-21-42(34-13-6-4-11-32(34)40)37(45)47-27-29-9-2-1-3-10-29/h1-7,9-18,30,36H,8,19-27H2/q+1/t30?,36-,44?/m0/s1
• InChIKey: ROUPSXYMYKCRHV-QPWXEIFWSA-N
• XLogP: 8.09
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate (CID 69274795) is benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate.

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

The canonical SMILES for benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate is O=C(OCc1ccccc1)N(CCC[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)cc1)c1ccccc1F)C2)c1ccccc1F.

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

The InChIKey is ROUPSXYMYKCRHV-QPWXEIFWSA-N. The full InChI is InChI=1S/C38H39F3N3O4/c39-31-17-15-28(16-18-31)25-43(35-14-7-5-12-33(35)41)38(46)48-36-26-44(23-19-30(36)20-24-44)22-8-21-42(34-13-6-4-11-32(34)40)37(45)47-27-29-9-2-1-3-10-29/h1-7,9-18,30,36H,8,19-27H2/q+1/t30?,36-,44?/m0/s1.

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

benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate has a molecular weight of 658.74 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate is sourced from PubChem (CID 69274795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).