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Home > Imidazoles > 131613-16-6
131613-16-6 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propen-1-yl)-
CAS No: 131613-16-6 Catalog No: AG000ZI2 MDL No:
Product Description
Catalog Number:
AG000ZI2
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propen-1-yl)-
CAS Number:
131613-16-6
Molecular Formula:
C15H19N3O
Molecular Weight:
257.3309
IUPAC Name:
11-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C15H19N3O/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)
InChI Key:
IIUBASIWSTXESN-UHFFFAOYSA-N
SMILES:
CC(=C)CN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.153g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.337g/mol
Monoisotopic Mass:
257.153g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Support vector machines: development of QSAR models for predicting anti-HIV-1 activity of TIBO derivatives. | European journal of medicinal chemistry 20100401 |
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
| 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. 3. | Journal of medicinal chemistry 19950303 |
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-on e (TIBO) derivatives. 2. | Journal of medicinal chemistry 19911101 |
| 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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