Structure details of probe A-1596586 and control A-1596584
| A-1596586 | A-1596584 | |
|---|---|---|
|
|
|
| IUPAC name | (1-(8,8-difluoro-7,9-dioxa-bicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)-cyclopropyl)-(3-(3,4-dimethoxy-phenyl)-9-methoxy-2-oxa-bicyclo[4.4.0]deca-1(6),7,9-trien-5-ylamino)-methanone | (1-(8,8-difluoro-7,9-dioxa-bicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)-cyclopropyl)-(3-(3,4-dimethoxy-phenyl)-9-methoxy-2-oxa-bicyclo[4.4.0]deca-1(6),7,9-trien-5-ylamino)-methanone |
| Molecular weight | 539.2 g/mol | 539.2 g/mol |
| SMILES | COc1ccc2c(c1)O[C@H](C[C@H]2NC(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)=O)c1ccc(c(c1)OC)OC | COc1ccc2c(c1)O[C@@H](C[C@@H]2NC(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)=O)c1ccc(c(c1)OC)OC |
| InChi | InChI=1S/C29H27F2NO7/c1-34-18-6-7-19-20(15-23(37-24(19)14-18)16-4-8-21(35-2)25(12-16)36-3)32-27(33)28(10-11-28)17-5-9-22-26(13-17)39-29(30,31)38-22/h4-9,12-14,20,23H,10-11,15H2,1-3H3,(H,32,33)/t20-,23-/m1/s1 | InChI=1S/C29H27F2NO7/c1-34-18-6-7-19-20(15-23(37-24(19)14-18)16-4-8-21(35-2)25(12-16)36-3)32-27(33)28(10-11-28)17-5-9-22-26(13-17)39-29(30,31)38-22/h4-9,12-14,20,23H,10-11,15H2,1-3H3,(H,32,33)/t20-,23-/m0/s1 |
| InChi key | KDOQEEMQPHIANX-NFBKMPQASA-N | KDOQEEMQPHIANX-REWPJTCUSA-N |
| Molecular formular | C29H27F2NO7 | C29H27F2NO7 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 8 | 8 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 1 | 1 |