About [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
[5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 143940446) has the molecular formula C32H34FN2O2S+
and a molecular weight of 529.70 g/mol. Its IUPAC name is [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
Molecular Properties
| Compound Name | [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| PubChem CID | 143940446 |
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| Molecular Formula | C32H34FN2O2S+ |
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| Molecular Weight | 529.70 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-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](CCSc2cccc(F)c2)C3)on1 |
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| InChI | InChI=1S/C32H34FN2O2S/c33-28-12-7-13-30(20-28)38-19-16-25-22-35(17-14-24(25)15-18-35)23-29-21-31(34-37-29)32(36,26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-13,20-21,24-25,36H,14-19,22-23H2/q+1/t24?,25-,35?/m0/s1 |
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| InChIKey | HRQZZUAVLIQXJT-GSEBGFLISA-N |
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| XLogP | 6.64 |
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| TPSA | 46.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.70 |
| LogP ≤ 5 | 6.64 |
| 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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Analyze [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 143940446) is [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-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](CCSc2cccc(F)c2)C3)on1.
What is the InChIKey of [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The InChIKey is HRQZZUAVLIQXJT-GSEBGFLISA-N. The full InChI is InChI=1S/C32H34FN2O2S/c33-28-12-7-13-30(20-28)38-19-16-25-22-35(17-14-24(25)15-18-35)23-29-21-31(34-37-29)32(36,26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-13,20-21,24-25,36H,14-19,22-23H2/q+1/t24?,25-,35?/m0/s1.
What are the key properties of [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
[5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol has a molecular weight of 529.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-[2-(3-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 143940446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).