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

C31H38FN2O2S+ — CID 59226160

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

(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 59226160) has the molecular formula C31H38FN2O2S+ and a molecular weight of 521.72 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
• PubChem CID: 59226160
• Molecular Formula: C31H38FN2O2S+
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.26
• IUPAC Name: (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
• SMILES: O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(CSc2ccc(F)cc2)C3)o1)C1CCCCC1
• InChI: InChI=1S/C31H38FN2O2S/c32-27-11-13-29(14-12-27)37-22-24-20-34(17-15-23(24)16-18-34)21-28-19-33-30(36-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,23-24,26,35H,2,5-6,9-10,15-18,20-22H2/q+1/t23?,24?,31-,34?/m0/s1
• InChIKey: DILGTVQBDLTKMW-JGDCNOFJSA-N
• XLogP: 6.78
• TPSA: 46.26 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	521.72
LogP ≤ 5	6.78
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 (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?

The IUPAC name of (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 59226160) is (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

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

The canonical SMILES for (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(CSc2ccc(F)cc2)C3)o1)C1CCCCC1.

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

The InChIKey is DILGTVQBDLTKMW-JGDCNOFJSA-N. The full InChI is InChI=1S/C31H38FN2O2S/c32-27-11-13-29(14-12-27)37-22-24-20-34(17-15-23(24)16-18-34)21-28-19-33-30(36-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,23-24,26,35H,2,5-6,9-10,15-18,20-22H2/q+1/t23?,24?,31-,34?/m0/s1.

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

(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 521.72 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 59226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).