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Home > Imidazoles > 131514-86-8
131514-86-8 | Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-(2-furanylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (1)-
CAS No: 131514-86-8 Catalog No: AG00736F MDL No:
Product Description
Catalog Number:
AG00736F
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-(2-furanylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (1)-
CAS Number:
131514-86-8
Molecular Formula:
C16H17N3O2
Molecular Weight:
283.3251
IUPAC Name:
10-(furan-2-ylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI:
InChI=1S/C16H17N3O2/c1-11-8-19-15-12(4-2-6-14(15)17-16(19)20)9-18(11)10-13-5-3-7-21-13/h2-7,11H,8-10H2,1H3,(H,17,20)
InChI Key:
RQVOKTDBDMNGCN-UHFFFAOYSA-N
SMILES:
CC1Cn2c(=O)[nH]c3c2c(CN1Cc1ccco1)ccc3
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.132g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.331g/mol
Monoisotopic Mass:
283.132g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
48.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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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