About [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
[(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 150928911) has the molecular formula C23H22FN7O2
and a molecular weight of 447.47 g/mol. Its IUPAC name is [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 150928911 |
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| Molecular Formula | C23H22FN7O2 |
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| Molecular Weight | 447.47 g/mol |
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| Exact Mass | 447.18 |
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| IUPAC Name | [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2COCC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 |
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| InChI | InChI=1S/C23H22FN7O2/c1-16-2-5-22(31-26-8-9-27-31)19(12-16)23(32)30-15-33-11-7-18(30)14-29-10-6-21(28-29)20-4-3-17(24)13-25-20/h2-6,8-10,12-13,18H,7,11,14-15H2,1H3/t18-/m0/s1 |
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| InChIKey | LFPIOOYGMXHBRI-SFHVURJKSA-N |
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| XLogP | 2.86 |
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| TPSA | 90.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.47 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 150928911) is [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2COCC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.
What is the InChIKey of [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LFPIOOYGMXHBRI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-16-2-5-22(31-26-8-9-27-31)19(12-16)23(32)30-15-33-11-7-18(30)14-29-10-6-21(28-29)20-4-3-17(24)13-25-20/h2-6,8-10,12-13,18H,7,11,14-15H2,1H3/t18-/m0/s1.
What are the key properties of [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 447.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 150928911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).