About [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
[5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 75075589) has the molecular formula C30H30FN2O2S+
and a molecular weight of 501.65 g/mol. Its IUPAC name is [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
Molecular Properties
| Compound Name | [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol |
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| PubChem CID | 75075589 |
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| Molecular Formula | C30H30FN2O2S+ |
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| Molecular Weight | 501.65 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | [5-[[3-(3-fluorophenyl)sulfanyl-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(Sc2cccc(F)c2)C3)on1 |
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| InChI | InChI=1S/C30H30FN2O2S/c31-25-12-7-13-27(18-25)36-28-21-33(16-14-22(28)15-17-33)20-26-19-29(32-35-26)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,34H,14-17,20-21H2/q+1 |
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| InChIKey | GVJPFKLOGSYWFX-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.65 |
| LogP ≤ 5 | 6.00 |
| 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-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 75075589) is [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[3-(3-fluorophenyl)sulfanyl-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(Sc2cccc(F)c2)C3)on1.
What is the InChIKey of [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
The InChIKey is GVJPFKLOGSYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN2O2S/c31-25-12-7-13-27(18-25)36-28-21-33(16-14-22(28)15-17-33)20-26-19-29(32-35-26)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,34H,14-17,20-21H2/q+1.
What are the key properties of [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?
[5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol has a molecular weight of 501.65 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 75075589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).