4I7
Summary
| Name: | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
| Formula: | C34 H32 F3 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 647.71 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | BVADHKPPTNFKBH-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@H]37 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6 |
