About 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid
4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid (PubChem CID 162643077) has the molecular formula C21H22FN5O6
and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid.
Molecular Properties
| Compound Name | 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid |
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| PubChem CID | 162643077 |
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| Molecular Formula | C21H22FN5O6 |
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| Molecular Weight | 459.43 g/mol |
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| Exact Mass | 459.16 |
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| IUPAC Name | 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid |
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| SMILES | CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO |
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| InChI | InChI=1S/C20H20FN5O4.CH2O2/c1-23-14-9-11(21)8-13-16(14)26-19(28)15(17(13)24-7-6-22)18(27)25-12-4-2-10(3-5-12)20(29)30;2-1-3/h2-5,8-9,23H,6-7,22H2,1H3,(H,25,27)(H,29,30)(H2,24,26,28);1H,(H,2,3) |
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| InChIKey | OKMNLGYEUYGHKX-UHFFFAOYSA-N |
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| XLogP | 1.73 |
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| TPSA | 186.64 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.43 |
| LogP ≤ 5 | 1.73 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid?
The IUPAC name of 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid (CID 162643077) is 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid.
What is the SMILES notation for 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid?
The canonical SMILES for 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid is CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO.
What is the InChIKey of 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid?
The InChIKey is OKMNLGYEUYGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4.CH2O2/c1-23-14-9-11(21)8-13-16(14)26-19(28)15(17(13)24-7-6-22)18(27)25-12-4-2-10(3-5-12)20(29)30;2-1-3/h2-5,8-9,23H,6-7,22H2,1H3,(H,25,27)(H,29,30)(H2,24,26,28);1H,(H,2,3).
What are the key properties of 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid?
4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid has a molecular weight of 459.43 g/mol, XLogP of 1.73, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethylamino)-6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;formic acid is sourced from PubChem (CID 162643077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).