About 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350252) has the molecular formula C28H23FN4O5
and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139350252 |
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| Molecular Formula | C28H23FN4O5 |
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| Molecular Weight | 514.51 g/mol |
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| Exact Mass | 514.17 |
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| IUPAC Name | 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1C(N)=O |
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| InChI | InChI=1S/C28H23FN4O5/c1-37-24-15-20-22(14-21(24)25(30)34)31-13-10-23(20)38-19-8-6-18(7-9-19)33-27(36)28(11-12-28)26(35)32-17-4-2-16(29)3-5-17/h2-10,13-15H,11-12H2,1H3,(H2,30,34)(H,32,35)(H,33,36) |
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| InChIKey | WJPFYSXKYMIKOX-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 4.63 |
| 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-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350252) is 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1C(N)=O.
What is the InChIKey of 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WJPFYSXKYMIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5/c1-37-24-15-20-22(14-21(24)25(30)34)31-13-10-23(20)38-19-8-6-18(7-9-19)33-27(36)28(11-12-28)26(35)32-17-4-2-16(29)3-5-17/h2-10,13-15H,11-12H2,1H3,(H2,30,34)(H,32,35)(H,33,36).
What are the key properties of 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 514.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).