| Canonical Smiles | CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O |
|---|---|
| IUPAC Name | 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate |
| InChIKey | WEGNYJXOCPJAPS-UHFFFAOYSA-N |
| INCHI | 1S/C20H24FN3O4.2H2O/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27;;/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27);2*1H2 |
| Isomeric SMILES | CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O |
| RTECS | VB1993755 |
| PubChem CID | 6918202 |
| Molecular Weight | 425.45 |
| Reaxy-Rn | 8362117 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinoline carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline carboxylic acids |
| Alternative Parents | Fluoroquinolones Aminoquinolines and derivatives Haloquinolines Hydroquinolones Hydroquinolines Methoxyanilines Pyridinecarboxylic acids Anisoles Dialkylarylamines Aminopiperidines Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Vinylogous amides Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Organofluorides Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxylic acid - Fluoroquinolone - Haloquinoline - Aminoquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methoxyaniline - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - 3-aminopiperidine - Alkyl aryl ether - Piperidine - Aryl fluoride - Benzenoid - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Tertiary amine - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Azacycle - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organofluoride - Amine - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
| External Descriptors | Not available |
| Melt Point(°C) | 135°C(lit.) |
|---|---|
| Molecular Weight | 425.500 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 5 |
| Exact Mass | 425.196 Da |
| Monoisotopic Mass | 425.196 Da |
| Topological Polar Surface Area | 84.100 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 668.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
