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

C29H35FN3O3+ — CID 25007417

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

(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol (PubChem CID 25007417) has the molecular formula C29H35FN3O3+ and a molecular weight of 492.62 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
• PubChem CID: 25007417
• Molecular Formula: C29H35FN3O3+
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
• SMILES: O[C@](c1ccccc1)(c1nnc(C[N+]23CCC(CC2)[C@@H](Oc2ccc(F)cc2)C3)o1)C1CCCCC1
• InChI: InChI=1S/C29H35FN3O3/c30-24-11-13-25(14-12-24)35-26-19-33(17-15-21(26)16-18-33)20-27-31-32-28(36-27)29(34,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,21,23,26,34H,2,5-6,9-10,15-20H2/q+1/t21?,26-,29-,33?/m0/s1
• InChIKey: FMVKEGLQTNPIBP-RYZJMXJLSA-N
• XLogP: 5.21
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.21
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-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol?

The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol (CID 25007417) is (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol.

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

The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol is O[C@](c1ccccc1)(c1nnc(C[N+]23CCC(CC2)[C@@H](Oc2ccc(F)cc2)C3)o1)C1CCCCC1.

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

The InChIKey is FMVKEGLQTNPIBP-RYZJMXJLSA-N. The full InChI is InChI=1S/C29H35FN3O3/c30-24-11-13-25(14-12-24)35-26-19-33(17-15-21(26)16-18-33)20-27-31-32-28(36-27)29(34,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,21,23,26,34H,2,5-6,9-10,15-20H2/q+1/t21?,26-,29-,33?/m0/s1.

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

(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol has a molecular weight of 492.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol is sourced from PubChem (CID 25007417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).