Flumeridone , CAS No.75444-64-3

CAS: 75444-64-3 Cat. No.: F1310897 Summenformel: C₂₂H₂₃ClFN₅O₂ Molekulargewicht: 443.9 PubChem CID: 71758

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Namen und Kennungen

Kanonisches Lächeln

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=C(C=C(C=C5)F)NC4=O

IUPAC Name

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-fluoro-1H-benzimidazol-2-one

InChIKey

CNBMQDMRPDUMDK-UHFFFAOYSA-N

INCHI

1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)

Isomere SMILES

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=C(C=C(C=C5)F)NC4=O

PubChem CID

71758

Molekulargewicht

443.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Piperidines N-substituted imidazoles Benzenoids Aryl fluorides Aryl chlorides Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Piperidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 443.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 443.152 Da
• Monoisotopic Mass: 443.152 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 691.000
• 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