Setileuton - ≥95% , CAS No.910656-27-8

CAS: 910656-27-8 Cat. No.: S1054263 PubChem CID: 11856170

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCC(C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O

IUPAC Name

4-(4-fluorophenyl)-7-[[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

InChIKey

MAOIDRRXRLYJNV-NRFANRHFSA-N

INCHI

1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29)/t21-/m0/s1

Isomeric SMILES

CC[C@](C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O

Alternate CAS

910656-27-8

PubChem CID

11856170

MeSH Entry Terms

4-(4-fluorophenyl)-7-(((5-(1-hydroxy-1-(trifluoromethyl)propyl)-1,3,4-oxadiazol-2-yl)amino)methyl)-2H-1-benzopyran-2-one;setileuton

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Fluorobenzenes Aryl fluorides Tertiary alcohols 1,3,4-oxadiazoles Heteroaromatic compounds Lactones Fluorohydrins Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Amines Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzopyran - 1-benzopyran - Fluorobenzene - Halobenzene - Pyranone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Oxadiazole - Tertiary alcohol - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Lactone - Halohydrin - Fluorohydrin - Organoheterocyclic compound - Oxacycle - Azacycle - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organohalogen compound - Alcohol - Organofluoride - Organonitrogen compound - Aromatic alcohol - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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: 463.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 463.116 Da
• Monoisotopic Mass: 463.116 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 744.000
• 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