[(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

C30H35ClFN3O3 — CID 87692218

About [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

[(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87692218) has the molecular formula C30H35ClFN3O3 and a molecular weight of 540.08 g/mol. Its IUPAC name is [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• PubChem CID: 87692218
• Molecular Formula: C30H35ClFN3O3
• Molecular Weight: 540.08 g/mol
• Exact Mass: 539.24
• IUPAC Name: [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• SMILES: O=C(O[C@H]1C[N+]2(Cc3nc(-c4ccc(F)cc4)no3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-]
• InChI: InChI=1S/C30H35FN3O3.ClH/c31-25-12-10-23(11-13-25)28-32-27(37-33-28)21-34-18-14-22(15-19-34)26(20-34)36-29(35)30(16-6-1-2-7-17-30)24-8-4-3-5-9-24;/h3-5,8-13,22,26H,1-2,6-7,14-21H2;1H/q+1;/p-1/t22?,26-,34?;/m0./s1
• InChIKey: WUEGMIIKXNEIOQ-XELXMEPDSA-M
• XLogP: 2.82
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.08
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
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 [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The IUPAC name of [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87692218) is [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

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

The canonical SMILES for [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is O=C(O[C@H]1C[N+]2(Cc3nc(-c4ccc(F)cc4)no3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-].

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

The InChIKey is WUEGMIIKXNEIOQ-XELXMEPDSA-M. The full InChI is InChI=1S/C30H35FN3O3.ClH/c31-25-12-10-23(11-13-25)28-32-27(37-33-28)21-34-18-14-22(15-19-34)26(20-34)36-29(35)30(16-6-1-2-7-17-30)24-8-4-3-5-9-24;/h3-5,8-13,22,26H,1-2,6-7,14-21H2;1H/q+1;/p-1/t22?,26-,34?;/m0./s1.

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

[(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 540.08 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87692218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).