Benzomalvin A , CAS No.157047-96-6

CAS: 157047-96-6 Cat. No.: B1297264 Molecular Weight: 381.4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CN1C(C2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C1=O)CC5=CC=CC=C5
• IUPAC Name: 7-benzyl-6-methyl-7H-quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• InChIKey: YYWUABJYAOCACI-UHFFFAOYSA-N
• INCHI: 1S/C24H19N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-14,21H,15H2,1H3
• Molecular Weight: 381.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrimidodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrimidodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidodiazepines
• Alternative Parents: 1,4-benzodiazepines Quinazolines Pyrimidones Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - 1,4-benzodiazepine - Pyrimidodiazepine - Diazanaphthalene - Quinazoline - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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: 381.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 381.148 Da
• Monoisotopic Mass: 381.148 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 684.000
• 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