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Home > Imidazoles > 131514-90-4
131514-90-4 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one,4,5,6,7-tetrahydro-5-methyl-6-propyl-
CAS No: 131514-90-4 Catalog No: AG00736D MDL No:
Product Description
Catalog Number:
AG00736D
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one,4,5,6,7-tetrahydro-5-methyl-6-propyl-
CAS Number:
131514-90-4
Molecular Formula:
C14H19N3O
Molecular Weight:
245.3202
IUPAC Name:
11-methyl-10-propyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C14H19N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
InChI Key:
RMWFDGMVDKRISB-UHFFFAOYSA-N
SMILES:
CCCN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.153g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.326g/mol
Monoisotopic Mass:
245.153g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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 |
| Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives. | European journal of medicinal chemistry 20090401 |
| 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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