2-(3-(4-(4-fluorophenyl)piperazin-1-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.690249-72-0

CAS: 690249-72-0 Cat. No.: F946187 Molecular Weight: 417.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C5=CC=C(C=C5)F
• IUPAC Name: 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: HUEQBQBFEDPHSG-UHFFFAOYSA-N
• INCHI: 1S/C25H24FN3O2/c26-19-8-10-20(11-9-19)28-16-14-27(15-17-28)12-3-13-29-24(30)21-6-1-4-18-5-2-7-22(23(18)21)25(29)31/h1-2,4-11H,3,12-17H2
• Molecular Weight: 417.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Isoquinolones and derivatives Naphthalenes Aniline and substituted anilines Dialkylarylamines Fluorobenzenes N-alkylpiperazines Aryl fluorides N-substituted carboxylic acid imides Trialkylamines Amino acids and derivatives Azacyclic compounds Organofluorides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Isoquinolone - Naphthalene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - N-alkylpiperazine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organohalogen compound - Organofluoride - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 417.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 417.185 Da
• Monoisotopic Mass: 417.185 Da
• Topological Polar Surface Area: 43.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 627.000
• 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