10-(4-fluorophenyl)-2,3,7,10-tetrahydro[1,4]dioxino[2,3-g]furo[3,4-b]quinolin-9(6H)-one , CAS No.861208-10-8

CAS: 861208-10-8 Cat. No.: F974260 Molecular Weight: 339.32 PubChem CID: 5260606

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=C3C(C4=C(COC4=O)NC3=C2)C5=CC=C(C=C5)F
• IUPAC Name: 17-(4-fluorophenyl)-4,7,14-trioxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16)-tetraen-15-one
• InChIKey: FOCNALWTYGTNKD-UHFFFAOYSA-N
• INCHI: 1S/C19H14FNO4/c20-11-3-1-10(2-4-11)17-12-7-15-16(24-6-5-23-15)8-13(12)21-14-9-25-19(22)18(14)17/h1-4,7-8,17,21H,5-6,9H2
• Isomeric SMILES: C1COC2=C(O1)C=C3C(C4=C(COC4=O)NC3=C2)C5=CC=C(C=C5)F
• PubChem CID: 5260606
• Molecular Weight: 339.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Hydroquinolones Benzo-1,4-dioxanes Hydroquinolines Alkyl aryl ethers Fluorobenzenes Aryl fluorides Butenolides Para dioxins Vinylogous amides Enoate esters Lactones Amino acids and derivatives Oxacyclic compounds Enamines Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Dihydroquinolone - Dihydroquinoline - Benzo-1,4-dioxane - Benzodioxane - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 2-furanone - Benzenoid - Para-dioxin - Dihydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Secondary amine - Enamine - Ether - Carbonyl group - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 339.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 339.091 Da
• Monoisotopic Mass: 339.091 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 586.000
• 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: 1