11-(2-furyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one , CAS No.145628-72-4

CAS: 145628-72-4 Cat. No.: F1032388 Molecular Weight: 308.38 PubChem CID: 2728746

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=CO4)C(=O)C1)C
• IUPAC Name: 6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• InChIKey: UPVPQCQAZKMGJE-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O2/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
• Isomeric SMILES: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=CO4)C(=O)C1)C
• PubChem CID: 2728746
• Molecular Weight: 308.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Secondary alkylarylamines Cyclohexenones Aralkylamines 1,4-diazepines Benzenoids Vinylogous amides Heteroaromatic compounds Furans Oxacyclic 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 - Furan - Vinylogous amide - Heteroaromatic compound - Ketone - Secondary amine - Enamine - Azacycle - Oxacycle - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 308.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 308.152 Da
• Monoisotopic Mass: 308.152 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 525.000
• 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