About [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 44623941) has the molecular formula C31H32FN2O3+
and a molecular weight of 499.61 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
Molecular Properties
| Compound Name | [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| PubChem CID | 44623941 |
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| Molecular Formula | C31H32FN2O3+ |
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| Molecular Weight | 499.61 g/mol |
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| Exact Mass | 499.24 |
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| IUPAC Name | [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| SMILES | Cc1ccc(O[C@H]2C[N+]3(Cc4cc(C(O)(c5ccccc5)c5ccccc5)no4)CCC2CC3)cc1F |
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| InChI | InChI=1S/C31H32FN2O3/c1-22-12-13-26(18-28(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 |
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| InChIKey | FWXHQLKOXKRYGJ-NJVNTDJYSA-N |
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| XLogP | 5.59 |
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| TPSA | 55.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.61 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 44623941) is [5-[[(3R)-3-(3-fluoro-4-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-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is Cc1ccc(O[C@H]2C[N+]3(Cc4cc(C(O)(c5ccccc5)c5ccccc5)no4)CCC2CC3)cc1F.
What is the InChIKey of [5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The InChIKey is FWXHQLKOXKRYGJ-NJVNTDJYSA-N. The full InChI is InChI=1S/C31H32FN2O3/c1-22-12-13-26(18-28(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-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
[5-[[(3R)-3-(3-fluoro-4-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-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 44623941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).