Quabodepistat - ≥98% , CAS No.1883747-71-4

CAS: 1883747-71-4 Cat. No.: Q932680 PubChem CID: 118904282

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)NC2=C(C=CC(=C21)OCC3(CCN(CC3O)C4=C(C=C(C=C4F)Cl)F)O)F
• IUPAC Name: 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• InChIKey: XZISSTDXPBUCJA-DYESRHJHSA-N
• INCHI: 1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
• Isómeros SMILES: C1CC(=O)NC2=C(C=CC(=C21)OC[C@@]3(CCN(C[C@H]3O)C4=C(C=C(C=C4F)Cl)F)O)F
• CAS alternativo: 1883747-71-4
• PubChem CID: 118904282

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Hydroquinolones Hydroquinolines N-arylamides Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Fatty amides Tertiary alcohols 1,3-aminoalcohols Secondary alcohols Lactams Amino acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Quinolone - Tetrahydroquinolone - Tetrahydroquinoline - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Tertiary alcohol - 1,3-aminoalcohol - Tertiary amine - Secondary alcohol - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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

Propiedades químicas y físicas

• Peso molecular: 456.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 456.106 Da
• Monoisotopic Mass: 456.106 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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