3-(3-(4-(2-fluorophenyl)piperazin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one , CAS No.851988-78-8

CAS: 851988-78-8 Cat. No.: F1252242 Molecular Weight: 369.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2F)C(=O)CCN3C4=CC=CC=C4OC3=O
• IUPAC Name: 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
• InChIKey: HWMKBKFYKPSPGM-UHFFFAOYSA-N
• INCHI: 1S/C20H20FN3O3/c21-15-5-1-2-6-16(15)22-11-13-23(14-12-22)19(25)9-10-24-17-7-3-4-8-18(17)27-20(24)26/h1-8H,9-14H2
• Molecular Weight: 369.4

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 Benzoxazolones Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Oxazoles Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organofluorides Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzoxazolone - Benzoxazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Oxazole - Azole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Organohalogen compound - Organofluoride - 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: 369.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 369.149 Da
• Monoisotopic Mass: 369.149 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 553.000
• 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