[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

C31H32FN2O3+ — CID 25004852

IUPAC[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(COc2cccc(F)c2)C3)o1
InChIInChI=1S/C31H32FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,18-19,23-24,35H,14-17,20-22H2/q+1
InChIKeyBVHLVLQWIAOCRH-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.53
Rot. Bonds8

About [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 25004852) has the molecular formula C31H32FN2O3+ and a molecular weight of 499.61 g/mol. Its IUPAC name is [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID25004852
Molecular FormulaC31H32FN2O3+
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(COc2cccc(F)c2)C3)o1
InChIInChI=1S/C31H32FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,18-19,23-24,35H,14-17,20-22H2/q+1
InChIKeyBVHLVLQWIAOCRH-UHFFFAOYSA-N
XLogP5.53
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(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
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005923

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 25004852) is [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[3-[(3-fluorophenoxy)methyl]-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(COc2cccc(F)c2)C3)o1.
What is the InChIKey of [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is BVHLVLQWIAOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,18-19,23-24,35H,14-17,20-22H2/q+1.
What are the key properties of [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 499.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 25004852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).