N-(4-fluorobenzyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide , CAS No.784197-76-8

CAS: 784197-76-8 Cat. No.: N934445 Molecular Weight: 347.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)NCC3=CC=C(C=C3)F
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
• InChIKey: WDCCJWROYINGIB-UHFFFAOYSA-N
• INCHI: 1S/C18H22FN3O3/c1-12-6-8-18(9-7-12)16(24)22(17(25)21-18)11-15(23)20-10-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3,(H,20,23)(H,21,25)
• Molecular Weight: 347.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Hydantoins Alpha amino acids and derivatives N-acyl ureas Fluorobenzenes Aryl fluorides Dicarboximides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Hydantoin - Alpha-amino acid or derivatives - Fluorobenzene - Halobenzene - Ureide - N-acyl urea - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Dicarboximide - Imidazolidine - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Urea - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide 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: 347.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 347.165 Da
• Monoisotopic Mass: 347.165 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 538.000
• 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