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

C30H30FN2O2S+ — CID 59226178

IUPAC[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)cc2)C3)o1
InChIInChI=1S/C30H30FN2O2S/c31-25-11-13-27(14-12-25)36-28-21-33(17-15-22(28)16-18-33)20-26-19-32-29(35-26)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,22,28,34H,15-18,20-21H2/q+1/t22?,28-,33?/m0/s1
InChIKeyYVQCHLXRTXXGMI-IMEUCGBYSA-N
MW501.65 g/mol
LogP6.00
Rot. Bonds7

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

[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 59226178) has the molecular formula C30H30FN2O2S+ and a molecular weight of 501.65 g/mol. Its IUPAC name is [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID59226178
Molecular FormulaC30H30FN2O2S+
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)cc2)C3)o1
InChIInChI=1S/C30H30FN2O2S/c31-25-11-13-27(14-12-25)36-28-21-33(17-15-22(28)16-18-33)20-26-19-32-29(35-26)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,22,28,34H,15-18,20-21H2/q+1/t22?,28-,33?/m0/s1
InChIKeyYVQCHLXRTXXGMI-IMEUCGBYSA-N
XLogP6.00
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003459
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003463
(R)-cyclohexyl-[5-[[(3R)-3-[(2-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004171
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004179
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004519
(R)-cyclohexyl-[5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004521
(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004525
[5-[[3-[(3-Fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004852
[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004854
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25005557
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005919
(R)-cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005921

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 59226178) is [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)cc2)C3)o1.
What is the InChIKey of [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is YVQCHLXRTXXGMI-IMEUCGBYSA-N. The full InChI is InChI=1S/C30H30FN2O2S/c31-25-11-13-27(14-12-25)36-28-21-33(17-15-22(28)16-18-33)20-26-19-32-29(35-26)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,22,28,34H,15-18,20-21H2/q+1/t22?,28-,33?/m0/s1.
What are the key properties of [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 501.65 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 59226178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).