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126233-79-2 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-
CAS No: 126233-79-2 Catalog No: AG000SDJ MDL No:
Product Description
Catalog Number:
AG000SDJ
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-
CAS Number:
126233-79-2
Molecular Formula:
C11H13N3O
Molecular Weight:
203.2404
IUPAC Name:
11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C11H13N3O/c1-7-6-14-10-8(5-12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)
InChI Key:
GTNCOIIPIKEYMW-UHFFFAOYSA-N
SMILES:
CC1NCc2c3n(C1)c(=O)[nH]c3ccc2
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.106g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
203.245g/mol
Monoisotopic Mass:
203.106g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Role of etravirine in the management of treatment-experienced patients with human immunodeficiency virus type 1. | HIV/AIDS (Auckland, N.Z.) 20100101 |
| From 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk](1,4)benzodiazepin-2(1H)-one (TIBO) to etravirine (TMC125): fifteen years of research on non-nucleoside inhibitors of HIV-1 reverse transcriptase. | Journal of medicinal chemistry 20050324 |
| A new redundant variable pruning approach--minor latent variable perturbation-PLS used for QSAR studies on anti-HIV drugs. | Computers & chemistry 20021101 |
| Synthesis and biological activity of novel nonnucleoside inhibitors of HIV-1 reverse transcriptase. 2-Aryl-substituted benzimidazoles. | Journal of medicinal chemistry 19971219 |
| 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 |
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