3K3
Summary
| Name: | 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one |
| Formula: | C25 H17 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 478.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 5-[[(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7 |
| InChI | InChI | 1.03 | InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | NGFFVZQXSRKHBM-FKBYEOEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[C@@H]34 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3[CH]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3[C@H]4[C@@H]3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)N7 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1C(F)(F)F)nc([nH]2)C3C4C3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)N7 |
