About [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
[5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 59226134) has the molecular formula C31H32FN2O3+
and a molecular weight of 499.61 g/mol. Its IUPAC name is [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
Molecular Properties
| Compound Name | [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol |
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| PubChem CID | 59226134 |
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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-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol |
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| SMILES | OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)C(COc2ccc(F)cc2)C3)o1 |
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| InChI | InChI=1S/C31H32FN2O3/c32-27-11-13-28(14-12-27)36-22-24-20-34(17-15-23(24)16-18-34)21-29-19-33-30(37-29)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,19,23-24,35H,15-18,20-22H2/q+1 |
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| InChIKey | MCGZHLQSJPFLOI-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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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 | 8 |
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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 | 5.53 |
| 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-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 59226134) is [5-[[3-[(4-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-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[3-[(4-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(COc2ccc(F)cc2)C3)o1.
What is the InChIKey of [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is MCGZHLQSJPFLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN2O3/c32-27-11-13-28(14-12-27)36-22-24-20-34(17-15-23(24)16-18-34)21-29-19-33-30(37-29)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,19,23-24,35H,15-18,20-22H2/q+1.
What are the key properties of [5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[3-[(4-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-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 59226134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).