4-(2-fluorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile , CAS No.371137-43-8

CAS: 371137-43-8 Cat. No.: F948373 Molecular Weight: 316.33 PubChem CID: 3587583

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(C2=C(N1)C3=CC=CC=C3C2=O)C4=CC=CC=C4F)C#N
• IUPAC Name: 4-(2-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
• InChIKey: FVSZQGHJPDSZIB-UHFFFAOYSA-N
• INCHI: 1S/C20H13FN2O/c1-11-15(10-22)17(14-8-4-5-9-16(14)21)18-19(23-11)12-6-2-3-7-13(12)20(18)24/h2-9,17,23H,1H3
• Isomeric SMILES: CC1=C(C(C2=C(N1)C3=CC=CC=C3C2=O)C4=CC=CC=C4F)C#N
• PubChem CID: 3587583
• Molecular Weight: 316.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Aryl ketones Fluorobenzenes Dihydropyridines Aryl fluorides Vinylogous amides Nitriles Enamines Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indene - Aryl ketone - Dihydropyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous amide - Ketone - Secondary aliphatic amine - Enamine - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Cyanide - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• 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: 316.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 316.101 Da
• Monoisotopic Mass: 316.101 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 683.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1