ZMY
Summary
| Name: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one |
| Formula: | C26 H20 F6 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 562.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1ncc2c3cnc(NCc4c(F)ccc5OCCc45)n4cnc(c34)C(=O)N(CC(C)(F)F)Cc2c1 |
| InChI | InChI | 1.03 | InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35) |
| InChIKey | InChI | 1.03 | VDAXDVLAEBLTFM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(F)(F)CN1Cc2cc(ncc2c3cnc(NCc4c(F)ccc5OCCc45)n6cnc(C1=O)c36)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(F)(F)CN1Cc2cc(ncc2c3cnc(NCc4c(F)ccc5OCCc45)n6cnc(C1=O)c36)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(CN1Cc2cc(ncc2-c3cnc(n4c3c(nc4)C1=O)NCc5c(ccc6c5CCO6)F)C(F)(F)F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN1Cc2cc(ncc2-c3cnc(n4c3c(nc4)C1=O)NCc5c(ccc6c5CCO6)F)C(F)(F)F)(F)F |
