9DF
Summary
| Name: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| Formula: | C27 H33 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 518.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H33F3N4O3/c1-3-18(2)24-25(36)32(16-20-10-6-9-19-8-4-5-11-21(19)20)17-22-33(15-12-23(35)34(22)24)26(37)31-14-7-13-27(28,29)30/h4-6,8-11,18,22,24H,3,7,12-17H2,1-2H3,(H,31,37)/t18-,22+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | KQOUYKFBWWUWOZ-ANJVHQHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cccc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cccc4c3cccc4 |
