About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone (PubChem CID 154679478) has the molecular formula C26H27FN4O6
and a molecular weight of 510.52 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone |
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| PubChem CID | 154679478 |
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| Molecular Formula | C26H27FN4O6 |
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| Molecular Weight | 510.52 g/mol |
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| Exact Mass | 510.19 |
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| IUPAC Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCOC[C@@H]5COC)cc4)no3)c2cc1F |
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| InChI | InChI=1S/C26H27FN4O6/c1-33-9-10-36-23-13-22-19(11-20(23)27)25(29-28-22)24-12-21(30-37-24)16-3-5-17(6-4-16)26(32)31-7-8-35-15-18(31)14-34-2/h3-6,11-13,18H,7-10,14-15H2,1-2H3,(H,28,29)/t18-/m0/s1 |
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| InChIKey | AFKSWQHINQJSBX-SFHVURJKSA-N |
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| XLogP | 3.54 |
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| TPSA | 111.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.52 |
| LogP ≤ 5 | 3.54 |
| 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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Analyze [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-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]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone (CID 154679478) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-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]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCOC[C@@H]5COC)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]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone?
The InChIKey is AFKSWQHINQJSBX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN4O6/c1-33-9-10-36-23-13-22-19(11-20(23)27)25(29-28-22)24-12-21(30-37-24)16-3-5-17(6-4-16)26(32)31-7-8-35-15-18(31)14-34-2/h3-6,11-13,18H,7-10,14-15H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone has a molecular weight of 510.52 g/mol, XLogP of 3.54, 9 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]-[(3S)-3-(methoxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 154679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).