About [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083559) has the molecular formula C30H32FNO2S
and a molecular weight of 489.66 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
Molecular Properties
| Compound Name | [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| PubChem CID | 46083559 |
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| Molecular Formula | C30H32FNO2S |
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| Molecular Weight | 489.66 g/mol |
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| Exact Mass | 489.21 |
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| IUPAC Name | [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| SMILES | CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2cccc(F)c2)cc1 |
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| InChI | InChI=1S/C30H32FNO2S/c1-20(2)28-8-3-4-9-29(28)34-26-17-24-14-15-25(18-26)32(24)30(33)22-12-10-21(11-13-22)19-35-27-7-5-6-23(31)16-27/h3-13,16,20,24-26H,14-15,17-19H2,1-2H3 |
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| InChIKey | YLVVQIRUFFEZRU-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 489.66 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083559) is [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2cccc(F)c2)cc1.
What is the InChIKey of [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is YLVVQIRUFFEZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO2S/c1-20(2)28-8-3-4-9-29(28)34-26-17-24-14-15-25(18-26)32(24)30(33)22-12-10-21(11-13-22)19-35-27-7-5-6-23(31)16-27/h3-13,16,20,24-26H,14-15,17-19H2,1-2H3.
What are the key properties of [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).