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126233-98-5 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-[(2Z)-2-butenyl]-4,5,6,7-tetrahydro-5-methyl- (9CI)
CAS No: 126233-98-5 Catalog No: AG000SEJ MDL No:
Product Description
Catalog Number:
AG000SEJ
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-[(2Z)-2-butenyl]-4,5,6,7-tetrahydro-5-methyl- (9CI)
CAS Number:
126233-98-5
Molecular Formula:
C15H19N3O
Molecular Weight:
257.3309
IUPAC Name:
10-[(Z)-but-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C15H19N3O/c1-3-4-8-17-10-12-6-5-7-13-14(12)18(9-11(17)2)15(19)16-13/h3-7,11H,8-10H2,1-2H3,(H,16,19)/b4-3-
InChI Key:
BXSCALBOIWKKQO-ARJAWSKDSA-N
SMILES:
C/C=C\CN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
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:
1.7
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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