Iomazenil , CAS No.127985-21-1

CAS: 127985-21-1 Cat. No.: I1315942 Molecular Weight: 411.19 PubChem CID: 10251042

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C
• IUPAC Name: ethyl 7-iodo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
• InChIKey: FRIZVHMAECRUBR-UHFFFAOYSA-N
• INCHI: 1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C
• WGK Germany: 3
• PubChem CID: 10251042
• Molecular Weight: 411.19

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 Carbonylimidazoles Aryl iodides Benzenoids N-substituted imidazoles Vinylogous halides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - Imidazole-4-carbonyl group - Aryl halide - Aryl iodide - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organoiodide - Organic oxygen compound - Organohalogen compound - 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: 411.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 411.008 Da
• Monoisotopic Mass: 411.008 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 461.000
• 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