About 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 162644798) has the molecular formula C32H24F2N4O4
and a molecular weight of 566.56 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
Molecular Properties
| Compound Name | 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one |
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| PubChem CID | 162644798 |
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| Molecular Formula | C32H24F2N4O4 |
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| Molecular Weight | 566.56 g/mol |
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| Exact Mass | 566.18 |
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| IUPAC Name | 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one |
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| SMILES | COCCOc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1 |
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| InChI | InChI=1S/C32H24F2N4O4/c1-40-14-15-41-22-7-8-23-27(17-22)35-13-11-28(23)42-29-9-6-21(16-25(29)34)38-32-30-26(10-12-36-32)37-18-24(31(30)39)19-2-4-20(33)5-3-19/h2-13,16-18H,14-15H2,1H3,(H,36,38)(H,37,39) |
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| InChIKey | ZXPOXFANKLWQCI-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 98.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.56 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 162644798) is 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COCCOc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1.
What is the InChIKey of 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is ZXPOXFANKLWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O4/c1-40-14-15-41-22-7-8-23-27(17-22)35-13-11-28(23)42-29-9-6-21(16-25(29)34)38-32-30-26(10-12-36-32)37-18-24(31(30)39)19-2-4-20(33)5-3-19/h2-13,16-18H,14-15H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 566.56 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[7-(2-methoxyethoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162644798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).