2,3,4,5,10,11-Hexahydro-3,3-dimethyl-11-(2-thienyl)-1H-dibenzo[b,e][1,4]diazepin-1-one , CAS No.145628-73-5

CAS: 145628-73-5 Cat. No.: H1042827 Peso molecular: 324.45 PubChem CID: 2841634

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=CS4)C(=O)C1)C
• IUPAC Name: 9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• InChIKey: DWCFHVFCERGUIS-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2OS/c1-19(2)10-14-17(15(22)11-19)18(16-8-5-9-23-16)21-13-7-4-3-6-12(13)20-14/h3-9,18,20-21H,10-11H2,1-2H3
• Isómeros SMILES: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=CS4)C(=O)C1)C
• PubChem CID: 2841634
• Peso molecular: 324.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Secondary alkylarylamines Cyclohexenones Aralkylamines 1,4-diazepines Benzenoids Vinylogous amides Thiophenes Heteroaromatic compounds Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Secondary aliphatic/aromatic amine - Cyclohexenone - Aralkylamine - Benzenoid - Thiophene - Vinylogous amide - Heteroaromatic compound - Ketone - Secondary amine - Enamine - Azacycle - Amine - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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: 324.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 324.13 Da
• Monoisotopic Mass: 324.13 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• 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