2-[2-[4-(Furan-2-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione , CAS No.326007-52-7

CAS: 326007-52-7 Cat. No.: F1277989 Peso molecular: 403.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C5=CC=CO5
• IUPAC Name: 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: NCGJKFBUCRGARG-UHFFFAOYSA-N
• INCHI: 1S/C23H21N3O4/c27-21-17-6-1-4-16-5-2-7-18(20(16)17)22(28)26(21)14-11-24-9-12-25(13-10-24)23(29)19-8-3-15-30-19/h1-8,15H,9-14H2
• Peso molecular: 403.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Furoic acid and derivatives 2-heteroaryl carboxamides N-alkylpiperazines N-substituted carboxylic acid imides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - 2-heteroaryl carboxamide - Furoic acid or derivatives - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Benzenoid - Carboxylic acid imide - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 403.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 403.153 Da
• Monoisotopic Mass: 403.153 Da
• Topological Polar Surface Area: 74.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 660.000
• 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