Sembragiline , CAS No.676479-06-4

CAS: 676479-06-4 Cat. No.: S978238 Molecular Weight: 342.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=O)N[C@H]1CC(=O)N(C1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)F
• IUPAC Name: N-[(3S)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]acetamide
• InChIKey: VMAVCCUQTALHOB-INIZCTEOSA-N
• INCHI: 1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)/t16-/m0/s1
• Molecular Weight: 342.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides Tertiary carboxylic acid amides Pyrroles Acetamides Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Acetamide - Lactam - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 342.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 342.138 Da
• Monoisotopic Mass: 342.138 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 479.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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