A1EBK
Summary
| Name: | 1-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
| Formula: | C28 H28 F3 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 527.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28F3N3O4/c1-36-25-13-19-9-10-34-16-20-11-21(6-5-18(20)12-24(34)23(19)14-26(25)37-2)33-27(35)32-15-17-3-7-22(8-4-17)38-28(29,30)31/h3-8,11,13-14,24H,9-10,12,15-16H2,1-2H3,(H2,32,33,35)/t24-/m1/s1 |
| InChIKey | InChI | 1.06 | QLVMEJODLSQJTN-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[C@@H]3c2cc1OC |
| SMILES | CACTVS | 3.385 | COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[CH]3c2cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OC)[C@H]3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OC)C3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F |
