About [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
[5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 89101686) has the molecular formula C31H32FN2O2+
and a molecular weight of 483.61 g/mol. Its IUPAC name is [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
Molecular Properties
| Compound Name | [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| PubChem CID | 89101686 |
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| Molecular Formula | C31H32FN2O2+ |
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| Molecular Weight | 483.61 g/mol |
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| Exact Mass | 483.24 |
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| IUPAC Name | [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| SMILES | OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Cc2cccc(F)c2)C3)on1 |
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| InChI | InChI=1S/C31H32FN2O2/c32-28-13-7-8-23(19-28)18-25-21-34(16-14-24(25)15-17-34)22-29-20-30(33-36-29)31(35,26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-13,19-20,24-25,35H,14-18,21-22H2/q+1/t24?,25-,34?/m0/s1 |
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| InChIKey | LCSWPAZNTNTHRZ-JKGHFORVSA-N |
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| XLogP | 5.70 |
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| TPSA | 46.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.61 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 89101686) is [5-[[(3R)-3-[(3-fluorophenyl)methyl]-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-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Cc2cccc(F)c2)C3)on1.
What is the InChIKey of [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The InChIKey is LCSWPAZNTNTHRZ-JKGHFORVSA-N. The full InChI is InChI=1S/C31H32FN2O2/c32-28-13-7-8-23(19-28)18-25-21-34(16-14-24(25)15-17-34)22-29-20-30(33-36-29)31(35,26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-13,19-20,24-25,35H,14-18,21-22H2/q+1/t24?,25-,34?/m0/s1.
What are the key properties of [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
[5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol has a molecular weight of 483.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-[(3-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 89101686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).