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

C31H32FN2O3+ — CID 44816559

IUPAC[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
SMILESCc1cc(O[C@H]2C[N+]3(Cc4cc(C(O)(c5ccccc5)c5ccccc5)no4)CCC2CC3)ccc1F
InChIInChI=1S/C31H32FN2O3/c1-22-18-26(12-13-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18-19,23,29,35H,14-17,20-21H2,1H3/q+1/t23?,29-,34?/m0/s1
InChIKeySVDZQFKXSNMTKW-NJVNTDJYSA-N
MW499.61 g/mol
LogP5.59
Rot. Bonds7

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

[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 44816559) has the molecular formula C31H32FN2O3+ and a molecular weight of 499.61 g/mol. Its IUPAC name is [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
PubChem CID44816559
Molecular FormulaC31H32FN2O3+
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
SMILESCc1cc(O[C@H]2C[N+]3(Cc4cc(C(O)(c5ccccc5)c5ccccc5)no4)CCC2CC3)ccc1F
InChIInChI=1S/C31H32FN2O3/c1-22-18-26(12-13-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18-19,23,29,35H,14-17,20-21H2,1H3/q+1/t23?,29-,34?/m0/s1
InChIKeySVDZQFKXSNMTKW-NJVNTDJYSA-N
XLogP5.59
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol with MolForge

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Related Compounds

[5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
CID 44816387
(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
(R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate
CID 87301141
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol bromide
CID 44815184
diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
CID 59226111
[5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
CID 143940446
[5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
CID 44816904
cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol
CID 74385433
[5-[[(3S)-3-(3-chloro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
CID 25007777
[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226161
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
CID 25007417
[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate
CID 25002749

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 44816559) is [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is Cc1cc(O[C@H]2C[N+]3(Cc4cc(C(O)(c5ccccc5)c5ccccc5)no4)CCC2CC3)ccc1F.
What is the InChIKey of [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The InChIKey is SVDZQFKXSNMTKW-NJVNTDJYSA-N. The full InChI is InChI=1S/C31H32FN2O3/c1-22-18-26(12-13-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18-19,23,29,35H,14-17,20-21H2,1H3/q+1/t23?,29-,34?/m0/s1.
What are the key properties of [5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
[5-[[(3R)-3-(4-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol has a molecular weight of 499.61 g/mol, XLogP of 5.59, 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-fluoro-3-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 44816559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).