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126234-02-4 | Imidazo[4,5,1-jk][1,4]benzodiazepine-6(7H)-acetonitrile, 1,2,4,5-tetrahydro-5-methyl-2-oxo-
CAS No: 126234-02-4 Catalog No: AG000SEG MDL No:
Product Description
Catalog Number:
AG000SEG
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-6(7H)-acetonitrile, 1,2,4,5-tetrahydro-5-methyl-2-oxo-
CAS Number:
126234-02-4
Molecular Formula:
C13H14N4O
Molecular Weight:
242.2765
IUPAC Name:
2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetonitrile
InChI:
InChI=1S/C13H14N4O/c1-9-7-17-12-10(8-16(9)6-5-14)3-2-4-11(12)15-13(17)18/h2-4,9H,6-8H2,1H3,(H,15,18)
InChI Key:
KEDVGEXDCCSFKO-UHFFFAOYSA-N
SMILES:
N#CCN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.117g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.282g/mol
Monoisotopic Mass:
242.117g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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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