A1ETE
Summary
| Name: | (2S)-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1H-1,2,3,4-tetrazol-5-yl)propoxy]-3H-inden-1-one |
| Formula: | C23 H30 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 432.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)propoxy]-3~{H}-inden-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H30F2N4O2/c1-2-3-11-23(16-8-5-4-6-9-16)14-15-13-17(20(24)21(25)19(15)22(23)30)31-12-7-10-18-26-28-29-27-18/h13,16H,2-12,14H2,1H3,(H,26,27,28,29)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | DZJNIVKWDLDGEH-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4 |
| SMILES | CACTVS | 3.385 | CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@]1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4 |
