About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 71697674) has the molecular formula C40H37FN4O5
and a molecular weight of 672.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide |
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| PubChem CID | 71697674 |
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| Molecular Formula | C40H37FN4O5 |
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| Molecular Weight | 672.76 g/mol |
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| Exact Mass | 672.27 |
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| IUPAC Name | N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C40H37FN4O5/c1-26-8-10-27(11-9-26)34-23-30(29-6-3-4-7-33(29)44-34)40(46)43-28-12-13-37(32(41)22-28)50-36-14-15-42-35-25-39(38(47-2)24-31(35)36)49-19-5-16-45-17-20-48-21-18-45/h3-4,6-15,22-25H,5,16-21H2,1-2H3,(H,43,46) |
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| InChIKey | JWBIRUQIIICINA-UHFFFAOYSA-N |
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| XLogP | 8.05 |
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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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.76 |
| LogP ≤ 5 | 8.05 |
| 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-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 71697674) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is JWBIRUQIIICINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O5/c1-26-8-10-27(11-9-26)34-23-30(29-6-3-4-7-33(29)44-34)40(46)43-28-12-13-37(32(41)22-28)50-36-14-15-42-35-25-39(38(47-2)24-31(35)36)49-19-5-16-45-17-20-48-21-18-45/h3-4,6-15,22-25H,5,16-21H2,1-2H3,(H,43,46).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 672.76 g/mol, XLogP of 8.05, 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-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).