[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide

C30H30BrFN2O2S — CID 44815184

About [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide

[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide (PubChem CID 44815184) has the molecular formula C30H30BrFN2O2S and a molecular weight of 581.55 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide.

Molecular Properties

• Compound Name: [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide
• PubChem CID: 44815184
• Molecular Formula: C30H30BrFN2O2S
• Molecular Weight: 581.55 g/mol
• Exact Mass: 580.12
• IUPAC Name: [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide
• SMILES: OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)on1.[Br-]
• InChI: InChI=1S/C30H30FN2O2S.BrH/c31-25-12-7-13-27(18-25)36-28-21-33(16-14-22(28)15-17-33)20-26-19-29(32-35-26)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-13,18-19,22,28,34H,14-17,20-21H2;1H/q+1;/p-1/t22?,28-,33?;/m0./s1
• InChIKey: LLKIKRJMGZVCPS-VFLHXYEWSA-M
• XLogP: 3.00
• TPSA: 46.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	3.00
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 [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide?

The IUPAC name of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide (CID 44815184) is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide.

What is the SMILES notation for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide?

The canonical SMILES for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)on1.[Br-].

What is the InChIKey of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide?

The InChIKey is LLKIKRJMGZVCPS-VFLHXYEWSA-M. The full InChI is InChI=1S/C30H30FN2O2S.BrH/c31-25-12-7-13-27(18-25)36-28-21-33(16-14-22(28)15-17-33)20-26-19-29(32-35-26)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-13,18-19,22,28,34H,14-17,20-21H2;1H/q+1;/p-1/t22?,28-,33?;/m0./s1.

What are the key properties of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide?

[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide has a molecular weight of 581.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide is sourced from PubChem (CID 44815184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).