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146137-59-9 | 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-chloro-5,6-dihydro-5-methyl-6-oxo-, 1,1-dimethylethyl ester
CAS No: 146137-59-9 Catalog No: AG001DQ5 MDL No:
Product Description
Catalog Number:
AG001DQ5
Chemical Name:
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-chloro-5,6-dihydro-5-methyl-6-oxo-, 1,1-dimethylethyl ester
CAS Number:
146137-59-9
Molecular Formula:
C17H18ClN3O3
Molecular Weight:
347.7961
IUPAC Name:
tert-butyl 8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
InChI:
InChI=1S/C17H18ClN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3
InChI Key:
NLEQOPYBIKKOPK-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(=O)N(C)Cc1n2cnc1C(=O)OC(C)(C)C
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.104g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.799g/mol
Monoisotopic Mass:
347.104g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach. | Journal of medicinal chemistry 20000113 |
| Predictive models for GABAA/benzodiazepine receptor subtypes: studies of quantitative structure-activity relationships for imidazobenzodiazepines at five recombinant GABAA/benzodiazepine receptor subtypes [alphaxbeta3gamma2 (x = 1-3, 5, and 6)] via comparative molecular field analysis. | Journal of medicinal chemistry 19981008 |
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