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126234-00-2 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(2-propyn-1-yl)-
CAS No: 126234-00-2 Catalog No: AG000SEI MDL No:
Product Description
Catalog Number:
AG000SEI
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(2-propyn-1-yl)-
CAS Number:
126234-00-2
Molecular Formula:
C14H15N3O
Molecular Weight:
241.2884
IUPAC Name:
11-methyl-10-prop-2-ynyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C14H15N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h1,4-6,10H,7-9H2,2H3,(H,15,18)
InChI Key:
RFXLPDHABJNDBL-UHFFFAOYSA-N
SMILES:
C#CCN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.122g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.294g/mol
Monoisotopic Mass:
241.122g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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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