Structure details of probe JNJ-6204 and control JNJ-0293
| JNJ-6204 | JNJ-0293 | |
|---|---|---|
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| IUPAC name | 8-(5-fluoro-pyridin-2-yl)-3,3-dimethyl-7-(2,8,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-5-yl)-4-oxa-1,9-diaza-bicyclo[4.3.0]nona-6,8-diene | 8-(5-fluoro-pyridin-2-yl)-3,3-dimethyl-7-(8-methyl-2,8,9-triaza-bicyclo[4.3.0]nona-1(9),2,4,6-tetraen-5-yl)-4-oxa-1,9-diaza-bicyclo[4.3.0]nona-6,8-diene |
| Molecular weight | 370.45 g/mol | 378.16 g/mol |
| SMILES | [2H]C([2H])([2H])C1(Cn2c(CO1)c(c1ccnc3c1cn[nH]3)c(c1ccc(cn1)F)n2)C([2H])([2H])[2H] | CC1(C)Cn2c(CO1)c(c1ccnc3c1cn(C)n3)c(c1ccc(cn1)F)n2 |
| InChi | InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24) | InChI=1S/C20H19FN6O/c1-20(2)11-27-16(10-28-20)17(18(24-27)15-5-4-12(21)8-23-15)13-6-7-22-19-14(13)9-26(3)25-19/h4-9H,10-11H2,1-3H3 |
| InChi key | WZMIWVZGYMKUDV-UHFFFAOYSA-N | MNCAUYFDXJSKPL-UHFFFAOYSA-N |
| Molecular formular | C19H11D6FN6O | C20H19FN6O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 2 | 2 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 1 | 0 |