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183239-39-6 | 2H-1,4-Benzodiazepin-2-one, 7-ethynyl-1,3-dihydro-1-methyl-5-phenyl-
CAS No: 183239-39-6 Catalog No: AG0027F8 MDL No:
Product Description
Catalog Number:
AG0027F8
Chemical Name:
2H-1,4-Benzodiazepin-2-one, 7-ethynyl-1,3-dihydro-1-methyl-5-phenyl-
CAS Number:
183239-39-6
Molecular Formula:
C18H14N2O
Molecular Weight:
274.3166
IUPAC Name:
7-ethynyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
InChI:
InChI=1S/C18H14N2O/c1-3-13-9-10-16-15(11-13)18(14-7-5-4-6-8-14)19-12-17(21)20(16)2/h1,4-11H,12H2,2H3
InChI Key:
FESCSZDQOFYRDR-UHFFFAOYSA-N
SMILES:
C#Cc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.323g/mol
Monoisotopic Mass:
274.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Selective influence on contextual memory: physiochemical properties associated with selectivity of benzodiazepine ligands at GABAA receptors containing the alpha5 subunit. | Journal of medicinal chemistry 20080710 |
| Role of GABAA/benzodiazepine receptors containing alpha 1 and alpha 5 subunits in the discriminative stimulus effects of triazolam in squirrel monkeys. | Psychopharmacology 20020501 |
| Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach. | Journal of medicinal chemistry 20000113 |
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