About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone (PubChem CID 154679456) has the molecular formula C25H23FN4O5
and a molecular weight of 478.48 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone |
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| PubChem CID | 154679456 |
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| Molecular Formula | C25H23FN4O5 |
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| Molecular Weight | 478.48 g/mol |
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| Exact Mass | 478.17 |
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| IUPAC Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5C6COCC5C6)cc4)no3)c2cc1F |
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| InChI | InChI=1S/C25H23FN4O5/c1-32-6-7-34-22-11-21-18(9-19(22)26)24(28-27-21)23-10-20(29-35-23)14-2-4-15(5-3-14)25(31)30-16-8-17(30)13-33-12-16/h2-5,9-11,16-17H,6-8,12-13H2,1H3,(H,27,28) |
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| InChIKey | AHDRMLJCPCUVEA-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 102.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.48 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone (CID 154679456) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone.
What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5C6COCC5C6)cc4)no3)c2cc1F.
What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The InChIKey is AHDRMLJCPCUVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-32-6-7-34-22-11-21-18(9-19(22)26)24(28-27-21)23-10-20(29-35-23)14-2-4-15(5-3-14)25(31)30-16-8-17(30)13-33-12-16/h2-5,9-11,16-17H,6-8,12-13H2,1H3,(H,27,28).
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone has a molecular weight of 478.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone is sourced from PubChem (CID 154679456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).