FG 8119 , CAS No.106447-61-4

CAS: 106447-61-4 Cat. No.: F1279536 PubChem CID: 129327

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CN1CC2=C(N=CN2C3=CC=CC=C3C1=O)C4=NOC(=N4)C5CC5
• IUPAC Name: 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
• InChIKey: YZIWCURGXWGKPE-UHFFFAOYSA-N
• INCHI: 1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
• Isomeric SMILES: CN1CC2=C(N=CN2C3=CC=CC=C3C1=O)C4=NOC(=N4)C5CC5
• Alternate CAS: 106447-61-4
• PubChem CID: 129327
• MeSH Entry Terms: 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5a)(1,4)benzodiazepine;COMeIB;FG 8119;FG-8119

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,5-a][1,4]benzodiazepines
• Alternative Parents: 1,4-diazepines N-substituted imidazoles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds 1,2,4-oxadiazoles Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - N-substituted imidazole - Benzenoid - 1,2,4-oxadiazole - Azole - Imidazole - Oxadiazole - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. These are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.
• 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: 321.330 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 321.123 Da
• Monoisotopic Mass: 321.123 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 513.000
• 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