About 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350391) has the molecular formula C28H22ClFN4O5
and a molecular weight of 548.96 g/mol. Its IUPAC name is 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139350391 |
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| Molecular Formula | C28H22ClFN4O5 |
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| Molecular Weight | 548.96 g/mol |
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| Exact Mass | 548.13 |
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| IUPAC Name | 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| SMILES | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O |
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| InChI | InChI=1S/C28H22ClFN4O5/c1-38-24-14-21-18(13-19(24)25(31)35)22(8-11-32-21)39-23-7-6-17(12-20(23)29)34-27(37)28(9-10-28)26(36)33-16-4-2-15(30)3-5-16/h2-8,11-14H,9-10H2,1H3,(H2,31,35)(H,33,36)(H,34,37) |
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| InChIKey | ZSZJRSAEPNTDEE-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 132.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.96 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350391) is 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O.
What is the InChIKey of 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ZSZJRSAEPNTDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O5/c1-38-24-14-21-18(13-19(24)25(31)35)22(8-11-32-21)39-23-7-6-17(12-20(23)29)34-27(37)28(9-10-28)26(36)33-16-4-2-15(30)3-5-16/h2-8,11-14H,9-10H2,1H3,(H2,31,35)(H,33,36)(H,34,37).
What are the key properties of 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 548.96 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).