Structure details of probe RO4938581 and control RO4991571
| RO4938581 | RO4991571 | |
|---|---|---|
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| IUPAC name | 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene | 16-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene |
| Molecular weight | 350.99 g/mol | 315.01 g/mol |
| SMILES | C1c2c(C(F)F)ncn2c2ccc(cc2c2ncnn12)[Br] | Cc1c2Cn3c(c4ccc(cc4n2cn1)[Br])ncn3 |
| InChi | InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2 | InChI=1S/C13H10BrN5/c1-8-12-5-19-13(15-6-17-19)10-3-2-9(14)4-11(10)18(12)7-16-8/h2-4,6-7H,5H2,1H3 |
| InChi key | AFJRYPJIKHMNGL-UHFFFAOYSA-N | PHEYYQSBUVZSOJ-UHFFFAOYSA-N |
| Molecular formular | C13H8BrF2N5 | C13H10BrN5 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 1 | 0 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 0 | 0 |