About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (PubChem CID 71697567) has the molecular formula C39H35FN4O5
and a molecular weight of 658.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide |
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| PubChem CID | 71697567 |
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| Molecular Formula | C39H35FN4O5 |
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| Molecular Weight | 658.73 g/mol |
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| Exact Mass | 658.26 |
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| IUPAC Name | N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C39H35FN4O5/c1-46-37-24-30-34(25-38(37)48-19-7-16-44-17-20-47-21-18-44)41-15-14-35(30)49-36-13-12-27(22-31(36)40)42-39(45)29-23-33(26-8-3-2-4-9-26)43-32-11-6-5-10-28(29)32/h2-6,8-15,22-25H,7,16-21H2,1H3,(H,42,45) |
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| InChIKey | GQFDQOGJNMXMEO-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 95.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.73 |
| LogP ≤ 5 | 7.74 |
| 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 N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (CID 71697567) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is GQFDQOGJNMXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O5/c1-46-37-24-30-34(25-38(37)48-19-7-16-44-17-20-47-21-18-44)41-15-14-35(30)49-36-13-12-27(22-31(36)40)42-39(45)29-23-33(26-8-3-2-4-9-26)43-32-11-6-5-10-28(29)32/h2-6,8-15,22-25H,7,16-21H2,1H3,(H,42,45).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 658.73 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 71697567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).