6-Fluoro-1-methyl-7-(morpholin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid , CAS No.70459-08-4

CAS: 70459-08-4 Cat. No.: F1287799 Molecular Weight: 306.3 PubChem CID: 12944911

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCOCC3)F)C(=O)O
• IUPAC Name: 6-fluoro-1-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
• InChIKey: IPOXFGCXYRJVGA-UHFFFAOYSA-N
• INCHI: 1S/C15H15FN2O4/c1-17-8-10(15(20)21)14(19)9-6-11(16)13(7-12(9)17)18-2-4-22-5-3-18/h6-8H,2-5H2,1H3,(H,20,21)
• Isomeric SMILES: CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCOCC3)F)C(=O)O
• PubChem CID: 12944911
• Molecular Weight: 306.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• 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 Hydroquinolones Haloquinolines Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Aryl fluorides Morpholines Benzenoids Vinylogous amides Heteroaromatic compounds Amino acids Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aryl fluoride - Aryl halide - Morpholine - Oxazinane - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Amine - Organofluoride - Organonitrogen compound - Organooxygen 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 306.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 306.102 Da
• Monoisotopic Mass: 306.102 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1