[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol

C29H29FN3O2S+ — CID 44814654

IUPAC[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)n1
InChIInChI=1S/C29H29FN3O2S/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-28(32-35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,21,26,34H,14-17,19-20H2/q+1/t21?,26-,33?/m0/s1
InChIKeyQBBVKTBXBOVXBO-HEOVBLLFSA-N
MW502.64 g/mol
LogP5.39
Rot. Bonds7

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

[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (PubChem CID 44814654) has the molecular formula C29H29FN3O2S+ and a molecular weight of 502.64 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
PubChem CID44814654
Molecular FormulaC29H29FN3O2S+
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)n1
InChIInChI=1S/C29H29FN3O2S/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-28(32-35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,21,26,34H,14-17,19-20H2/q+1/t21?,26-,33?/m0/s1
InChIKeyQBBVKTBXBOVXBO-HEOVBLLFSA-N
XLogP5.39
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (CID 44814654) is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)n1.
What is the InChIKey of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The InChIKey is QBBVKTBXBOVXBO-HEOVBLLFSA-N. The full InChI is InChI=1S/C29H29FN3O2S/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-28(32-35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,21,26,34H,14-17,19-20H2/q+1/t21?,26-,33?/m0/s1.
What are the key properties of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol has a molecular weight of 502.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 44814654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).