About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350622) has the molecular formula C29H25FN4O4
and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139350622 |
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| Molecular Formula | C29H25FN4O4 |
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| Molecular Weight | 512.54 g/mol |
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| Exact Mass | 512.19 |
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| IUPAC Name | 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | CNC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C |
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| InChI | InChI=1S/C29H25FN4O4/c1-17-15-23-24(16-22(17)26(35)31-2)32-14-11-25(23)38-21-9-7-20(8-10-21)34-28(37)29(12-13-29)27(36)33-19-5-3-18(30)4-6-19/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37) |
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| InChIKey | GQAZPWQSXKZYRO-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 109.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.54 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350622) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is CNC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is GQAZPWQSXKZYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-17-15-23-24(16-22(17)26(35)31-2)32-14-11-25(23)38-21-9-7-20(8-10-21)34-28(37)29(12-13-29)27(36)33-19-5-3-18(30)4-6-19/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).