About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (PubChem CID 154679435) has the molecular formula C27H28FN5O5
and a molecular weight of 521.55 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone |
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| PubChem CID | 154679435 |
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| Molecular Formula | C27H28FN5O5 |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.21 |
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| IUPAC Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6)C5)cc4)no3)c2cc1F |
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| InChI | InChI=1S/C27H28FN5O5/c1-35-10-11-37-24-14-23-20(12-21(24)28)26(30-29-23)25-13-22(31-38-25)17-2-4-18(5-3-17)27(34)33-15-19(16-33)32-6-8-36-9-7-32/h2-5,12-14,19H,6-11,15-16H2,1H3,(H,29,30) |
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| InChIKey | QEDKYWJNHIYNDY-UHFFFAOYSA-N |
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| XLogP | 3.21 |
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| TPSA | 105.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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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-morpholin-4-ylazetidin-1-yl)methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (CID 154679435) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-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-morpholin-4-ylazetidin-1-yl)methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6)C5)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-morpholin-4-ylazetidin-1-yl)methanone?
The InChIKey is QEDKYWJNHIYNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-35-10-11-37-24-14-23-20(12-21(24)28)26(30-29-23)25-13-22(31-38-25)17-2-4-18(5-3-17)27(34)33-15-19(16-33)32-6-8-36-9-7-32/h2-5,12-14,19H,6-11,15-16H2,1H3,(H,29,30).
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone has a molecular weight of 521.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-morpholin-4-ylazetidin-1-yl)methanone is sourced from PubChem (CID 154679435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).