A1EEK
Summary
| Name: | (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-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 |
| Formula: | C28 H35 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 548.597 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-[(4-methoxynaphthalen-1-yl)methyl]-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 | 1.06 | InChI=1S/C28H35F3N4O4/c1-4-18(2)25-26(37)33(16-19-10-11-22(39-3)21-9-6-5-8-20(19)21)17-23-34(15-12-24(36)35(23)25)27(38)32-14-7-13-28(29,30)31/h5-6,8-11,18,23,25H,4,7,12-17H2,1-3H3,(H,32,38)/t18-,23+,25-/m0/s1 |
| InChIKey | InChI | 1.06 | ZCPTWZWAPHZUMM-UODBTFMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)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)Cc3ccc(c4c3cccc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3ccc(c4c3cccc4)OC |
