1-(2-Fluorophenyl)-3-((4-morpholinophenyl)amino)pyrrolidine-2,5-dione , CAS No.342615-49-0

CAS: 342615-49-0 Cat. No.: F1317717 Molecular Weight: 369.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC3CC(=O)N(C3=O)C4=CC=CC=C4F
• IUPAC Name: 1-(2-fluorophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
• InChIKey: SGINEEJHULURCX-UHFFFAOYSA-N
• INCHI: 1S/C20H20FN3O3/c21-16-3-1-2-4-18(16)24-19(25)13-17(20(24)26)22-14-5-7-15(8-6-14)23-9-11-27-12-10-23/h1-8,17,22H,9-13H2
• Molecular Weight: 369.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrrolidines Alpha amino acids and derivatives Phenylalkylamines Aniline and substituted anilines Dialkylarylamines Secondary alkylarylamines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrolidine - Pyrrole - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Tertiary amine - Lactam - Azacycle - Secondary amine - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 369.149 Da
• Monoisotopic Mass: 369.149 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 547.000
• 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