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

C30H37FN3O3+ — CID 25006669

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

(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 25006669) has the molecular formula C30H37FN3O3+ and a molecular weight of 506.64 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• PubChem CID: 25006669
• Molecular Formula: C30H37FN3O3+
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• SMILES: O[C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(OCc2ccc(F)cc2)C3)n1)C1CCCCC1
• InChI: InChI=1S/C30H37FN3O3/c31-26-13-11-22(12-14-26)21-36-27-19-34(17-15-23(27)16-18-34)20-28-32-29(33-37-28)30(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27,35H,2,5-6,9-10,15-21H2/q+1/t23?,27?,30-,34?/m0/s1
• InChIKey: JMXLMZXXOJESQZ-NZGSOTKMSA-N
• XLogP: 5.35
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The IUPAC name of (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 25006669) is (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

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

The canonical SMILES for (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is O[C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(OCc2ccc(F)cc2)C3)n1)C1CCCCC1.

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

The InChIKey is JMXLMZXXOJESQZ-NZGSOTKMSA-N. The full InChI is InChI=1S/C30H37FN3O3/c31-26-13-11-22(12-14-26)21-36-27-19-34(17-15-23(27)16-18-34)20-28-32-29(33-37-28)30(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27,35H,2,5-6,9-10,15-21H2/q+1/t23?,27?,30-,34?/m0/s1.

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

(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 506.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 25006669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).