Structure details of probe TP-060 and control TP-060n
| TP-060 | TP-060n | |
|---|---|---|
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| IUPAC name | 2-(4-fluoro-2-(2,2,2-trifluoro-ethoxy)-phenyl)-8-(4-(1-hydroxy-1-methyl-ethyl)-phenyl)-3,8-diaza-bicyclo[4.3.0]nona-1(6),2,4-trien-7-one | 2-(3-methoxy-phenyl)-8-phenyl-3,8-diaza-bicyclo[4.3.0]nona-1(6),2,4-trien-7-one |
| Molecular weight | 460.14 g/mol | 316.12 g/mol |
| SMILES | CC(C)(c1ccc(cc1)N1Cc2c(ccnc2c2ccc(cc2OCC(F)(F)F)F)C1=O)O | COc1cccc(c1)c1c2CN(C(c2ccn1)=O)c1ccccc1 |
| InChi | InChI=1S/C24H20F4N2O3/c1-23(2,32)14-3-6-16(7-4-14)30-12-19-17(22(30)31)9-10-29-21(19)18-8-5-15(25)11-20(18)33-13-24(26,27)28/h3-11,32H,12-13H2,1-2H3 | InChI=1S/C20H16N2O2/c1-24-16-9-5-6-14(12-16)19-18-13-22(15-7-3-2-4-8-15)20(23)17(18)10-11-21-19/h2-12H,13H2,1H3 |
| InChi key | OAZAPIKYVGRNCO-UHFFFAOYSA-N | CECLXQDMAJQBCR-UHFFFAOYSA-N |
| Molecular formular | C24H20F4N2O3 | C20H16N2O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 3 |
| Number of hydrogen bond acceptors | 5 | 4 |
| Number of hydrogen bond donors | 1 | 0 |