About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide (PubChem CID 139336944) has the molecular formula C35H33FN4O6
and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide |
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| PubChem CID | 139336944 |
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| Molecular Formula | C35H33FN4O6 |
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| Molecular Weight | 624.67 g/mol |
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| Exact Mass | 624.24 |
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| IUPAC Name | N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide |
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| SMILES | COc1cc2nccc(Oc3ccc(N(C)C(=O)c4nn(C5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2cc1OC |
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| InChI | InChI=1S/C35H33FN4O6/c1-21-5-7-22(8-6-21)26-20-40(23-12-15-45-16-13-23)38-33(34(26)41)35(42)39(2)24-9-10-30(27(36)17-24)46-29-11-14-37-28-19-32(44-4)31(43-3)18-25(28)29/h5-11,14,17-20,23H,12-13,15-16H2,1-4H3 |
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| InChIKey | QKKLIKVYGAKWMT-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 105.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.67 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide (CID 139336944) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide is COc1cc2nccc(Oc3ccc(N(C)C(=O)c4nn(C5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?
The InChIKey is QKKLIKVYGAKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O6/c1-21-5-7-22(8-6-21)26-20-40(23-12-15-45-16-13-23)38-33(34(26)41)35(42)39(2)24-9-10-30(27(36)17-24)46-29-11-14-37-28-19-32(44-4)31(43-3)18-25(28)29/h5-11,14,17-20,23H,12-13,15-16H2,1-4H3.
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methyl-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139336944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).