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136722-73-1 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)- (9CI)
CAS No: 136722-73-1 Catalog No: AG0012A1 MDL No:
Product Description
Catalog Number:
AG0012A1
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)- (9CI)
CAS Number:
136722-73-1
Molecular Formula:
C16H20ClN3O
Molecular Weight:
305.8025
IUPAC Name:
(11R)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C16H20ClN3O/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChI Key:
FRCNLKVXRALXMC-LLVKDONJSA-N
SMILES:
CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@H]1C)c(=O)[nH]3)C
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
305.129g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
305.806g/mol
Monoisotopic Mass:
305.129g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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 |
| 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 |
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