3-(4-Fluorophenyl)-3,4-dihydro-N,N-dimethyl-4-oxo-1-phthalazinecarboxamide , CAS No.339021-31-7

CAS: 339021-31-7 Cat. No.: F1230023 Peso molecular: 311.32 PubChem CID: 1485889

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C(=O)C1=NN(C(=O)C2=CC=CC=C21)C3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluorophenyl)-N,N-dimethyl-4-oxophthalazine-1-carboxamide
• InChIKey: BXEFVZJLLIDOAT-UHFFFAOYSA-N
• INCHI: 1S/C17H14FN3O2/c1-20(2)17(23)15-13-5-3-4-6-14(13)16(22)21(19-15)12-9-7-11(18)8-10-12/h3-10H,1-2H3
• Isómeros SMILES: CN(C)C(=O)C1=NN(C(=O)C2=CC=CC=C21)C3=CC=C(C=C3)F
• PubChem CID: 1485889
• Peso molecular: 311.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: 2-heteroaryl carboxamides Pyridazinones Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Aryl halide - Pyridazine - Aryl fluoride - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

Propiedades químicas y físicas

• Peso molecular: 311.310 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 311.107 Da
• Monoisotopic Mass: 311.107 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 512.000
• 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