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132933-15-4 | Imidazo[4,5,1-jk][1,4]benzodiazepine-6(7H)-propanoic acid, 1,2,4,5-tetrahydro-5-methyl-α-methylene-2-oxo-, ethyl ester
CAS No: 132933-15-4 Catalog No: AG0011EF MDL No:
Product Description
Catalog Number:
AG0011EF
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-6(7H)-propanoic acid, 1,2,4,5-tetrahydro-5-methyl-α-methylene-2-oxo-, ethyl ester
CAS Number:
132933-15-4
Molecular Formula:
C17H21N3O3
Molecular Weight:
315.3669
IUPAC Name:
ethyl 2-[(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)methyl]prop-2-enoate
InChI:
InChI=1S/C17H21N3O3/c1-4-23-16(21)11(2)8-19-10-13-6-5-7-14-15(13)20(9-12(19)3)17(22)18-14/h5-7,12H,2,4,8-10H2,1,3H3,(H,18,22)
InChI Key:
BGNNXDORPMXXML-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C)CN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.158g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.373g/mol
Monoisotopic Mass:
315.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin- 2(1H)-one (TIBO) derivatives. | Journal of medicinal chemistry 19910201 |
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