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

C30H30FN3O3 — CID 25007049

IUPAC[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate
SMILES[O-]C(c1ccccc1)(c1ccccc1)c1nnc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1
InChIInChI=1S/C30H30FN3O3/c31-26-13-11-22(12-14-26)21-36-27-19-34(17-15-23(27)16-18-34)20-28-32-33-29(37-28)30(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,27H,15-21H2/t23?,27-,34?/m0/s1
InChIKeyMPAOWKBIYWDLBP-UKTGQYBHSA-N
MW499.59 g/mol
LogP4.19
Rot. Bonds8

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

[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate (PubChem CID 25007049) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate.

Molecular Properties

Compound Name[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate
PubChem CID25007049
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate
SMILES[O-]C(c1ccccc1)(c1ccccc1)c1nnc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1
InChIInChI=1S/C30H30FN3O3/c31-26-13-11-22(12-14-26)21-36-27-19-34(17-15-23(27)16-18-34)20-28-32-33-29(37-28)30(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,27H,15-21H2/t23?,27-,34?/m0/s1
InChIKeyMPAOWKBIYWDLBP-UKTGQYBHSA-N
XLogP4.19
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate with MolForge

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Related Compounds

(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanolate
CID 25006668
(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
CID 25006669
[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226161
[5-[(3-phenoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanolate
CID 25002749
(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol
CID 25003828
(R)-cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-thiazol-2-yl]methanol
CID 25003100
cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol
CID 74385433
9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
CID 74944875
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
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-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
CID 44815018
benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552854

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate?
The IUPAC name of [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate (CID 25007049) is [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate.
What is the SMILES notation for [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate?
The canonical SMILES for [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate is [O-]C(c1ccccc1)(c1ccccc1)c1nnc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1.
What is the InChIKey of [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate?
The InChIKey is MPAOWKBIYWDLBP-UKTGQYBHSA-N. The full InChI is InChI=1S/C30H30FN3O3/c31-26-13-11-22(12-14-26)21-36-27-19-34(17-15-23(27)16-18-34)20-28-32-33-29(37-28)30(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,27H,15-21H2/t23?,27-,34?/m0/s1.
What are the key properties of [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate?
[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate has a molecular weight of 499.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-diphenylmethanolate is sourced from PubChem (CID 25007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).