About [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone (PubChem CID 90683559) has the molecular formula C22H21FN4O3
and a molecular weight of 408.43 g/mol. Its IUPAC name is [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone.
Molecular Properties
| Compound Name | [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone |
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| PubChem CID | 90683559 |
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| Molecular Formula | C22H21FN4O3 |
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| Molecular Weight | 408.43 g/mol |
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| Exact Mass | 408.16 |
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| IUPAC Name | [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone |
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| SMILES | Cc1onc(-c2ccc(F)cc2)c1CNc1ccc(C(=O)N2CC3CC(C2)O3)cn1 |
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| InChI | InChI=1S/C22H21FN4O3/c1-13-19(21(26-30-13)14-2-5-16(23)6-3-14)10-25-20-7-4-15(9-24-20)22(28)27-11-17-8-18(12-27)29-17/h2-7,9,17-18H,8,10-12H2,1H3,(H,24,25) |
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| InChIKey | QCWZOTRWEBIEOH-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 80.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 408.43 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?
The IUPAC name of [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone (CID 90683559) is [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone.
What is the SMILES notation for [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?
The canonical SMILES for [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone is Cc1onc(-c2ccc(F)cc2)c1CNc1ccc(C(=O)N2CC3CC(C2)O3)cn1.
What is the InChIKey of [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?
The InChIKey is QCWZOTRWEBIEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-19(21(26-30-13)14-2-5-16(23)6-3-14)10-25-20-7-4-15(9-24-20)22(28)27-11-17-8-18(12-27)29-17/h2-7,9,17-18H,8,10-12H2,1H3,(H,24,25).
What are the key properties of [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?
[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone has a molecular weight of 408.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]-3-pyridinyl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone is sourced from PubChem (CID 90683559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).