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

C30H37ClFN3O3 — CID 44814655

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

(R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride (PubChem CID 44814655) has the molecular formula C30H37ClFN3O3 and a molecular weight of 542.10 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride
• PubChem CID: 44814655
• Molecular Formula: C30H37ClFN3O3
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.25
• IUPAC Name: (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride
• SMILES: Cc1cc(O[C@H]2C[N+]3(Cc4nc([C@](O)(c5ccccc5)C5CCCCC5)no4)CCC2CC3)ccc1F.[Cl-]
• InChI: InChI=1S/C30H37FN3O3.ClH/c1-21-18-25(12-13-26(21)31)36-27-19-34(16-14-22(27)15-17-34)20-28-32-29(33-37-28)30(35,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2,4-5,8-9,12-13,18,22,24,27,35H,3,6-7,10-11,14-17,19-20H2,1H3;1H/q+1;/p-1/t22?,27-,30-,34?;/m0./s1
• InChIKey: VNGVMAHBANVVEU-BBKIDEQQSA-M
• XLogP: 2.53
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	2.53
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-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride?

The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride (CID 44814655) is (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride.

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

The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride is Cc1cc(O[C@H]2C[N+]3(Cc4nc([C@](O)(c5ccccc5)C5CCCCC5)no4)CCC2CC3)ccc1F.[Cl-].

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

The InChIKey is VNGVMAHBANVVEU-BBKIDEQQSA-M. The full InChI is InChI=1S/C30H37FN3O3.ClH/c1-21-18-25(12-13-26(21)31)36-27-19-34(16-14-22(27)15-17-34)20-28-32-29(33-37-28)30(35,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2,4-5,8-9,12-13,18,22,24,27,35H,3,6-7,10-11,14-17,19-20H2,1H3;1H/q+1;/p-1/t22?,27-,30-,34?;/m0./s1.

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

(R)-cyclohexyl-[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride has a molecular weight of 542.10 g/mol, XLogP of 2.53, 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-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol chloride is sourced from PubChem (CID 44814655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).