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Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate , CAS No.78756-37-3
Basic Description
Synonyms
Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate | 8-Bromo-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid ethyl ester | ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzod
Product Description
Description
This product is Informer compound X2 of theAryl Halide Chemistry Informer Librarydeveloped by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyze a reactions′s successes and shortcomings among different methods and various research teams. It may also be used to faciliate deeper method development for performance or utlity.
Taxonomic Classification
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 bromides Benzenoids N-substituted imidazoles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Organooxygen compounds Organic oxides Organobromides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - Imidazole-4-carbonyl group - Aryl bromide - Aryl halide - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organobromide - 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
INCHI
InChI=1S/C15H14BrN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChIKey
NFMFVESVKLVYJR-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Br)C
Isomeric SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Br)C
Molecular Weight
364.19
Reaxy-Rn
7493764
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7493764&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
190-193℃
Molecular Weight
364.190 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
363.022 Da
Monoisotopic Mass
363.022 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
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