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126234-03-5 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-acetyl-4,5,6,7-tetrahydro-5-methyl-
CAS No: 126234-03-5 Catalog No: AG000SEF MDL No:
Product Description
Catalog Number:
AG000SEF
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-acetyl-4,5,6,7-tetrahydro-5-methyl-
CAS Number:
126234-03-5
Molecular Formula:
C13H15N3O2
Molecular Weight:
245.2771
IUPAC Name:
10-acetyl-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C13H15N3O2/c1-8-6-16-12-10(7-15(8)9(2)17)4-3-5-11(12)14-13(16)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)
InChI Key:
IVWLQKHLPSTERO-UHFFFAOYSA-N
SMILES:
CC1Cn2c(=O)[nH]c3c2c(CN1C(=O)C)ccc3
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.282g/mol
Monoisotopic Mass:
245.116g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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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