cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

C31H38FN2O3+ — CID 74385728

About cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (PubChem CID 74385728) has the molecular formula C31H38FN2O3+ and a molecular weight of 505.65 g/mol. Its IUPAC name is cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.

Molecular Properties

• Compound Name: cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
• PubChem CID: 74385728
• Molecular Formula: C31H38FN2O3+
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.29
• IUPAC Name: cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
• SMILES: OC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(OCc2ccc(F)cc2)C3)on1)C1CCCCC1
• InChI: InChI=1S/C31H38FN2O3/c32-27-13-11-23(12-14-27)22-36-29-21-34(17-15-24(29)16-18-34)20-28-19-30(33-37-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,35H,2,5-6,9-10,15-18,20-22H2/q+1
• InChIKey: SHWOZXUJFMEKLD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?

The IUPAC name of cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (CID 74385728) is cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.

What is the SMILES notation for cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?

The canonical SMILES for cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is OC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(OCc2ccc(F)cc2)C3)on1)C1CCCCC1.

What is the InChIKey of cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?

The InChIKey is SHWOZXUJFMEKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN2O3/c32-27-13-11-23(12-14-27)22-36-29-21-34(17-15-24(29)16-18-34)20-28-19-30(33-37-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,35H,2,5-6,9-10,15-18,20-22H2/q+1.

What are the key properties of cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?

cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol has a molecular weight of 505.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is sourced from PubChem (CID 74385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).