DOV
Summary
| Name: | 1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo[D]imidazol-2-yl)quinolin-2(1H)-one |
| Formula: | C21 H37 F N6 O |
| Formal charge: | 0 |
| Formula weight: | 408.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,4aS,5S,8aR)-4-amino-5-fluoro-3-[(2R,3aR,5R,7aR)-5-(4-methylpiperazin-1-yl)octahydro-1H-benzimidazol-2-yl]octahydroquinolin-2(1H)-one |
| OpenEye OEToolkits | 1.7.6 | (3S,4R,4aS,5S,8aR)-3-[(2R,3aR,5R,7aR)-5-(4-methylpiperazin-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl]-4-azanyl-5-fluoranyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC1CCCC2NC(=O)C(C(N)C12)C3NC5C(N3)CC(N4CCN(CC4)C)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C21H37FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h12-20,24-25H,2-11,23H2,1H3,(H,26,29)/t12-,13+,14-,15-,16-,17-,18+,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | HATMFZFUHYYCLT-ABUDFIOWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)[C@@H]2CC[C@H]3N[C@H](N[C@@H]3C2)[C@@H]4[C@@H](N)[C@@H]5[C@@H](F)CCC[C@H]5NC4=O |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)[CH]2CC[CH]3N[CH](N[CH]3C2)[CH]4[CH](N)[CH]5[CH](F)CCC[CH]5NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)[C@@H]2CC[C@@H]3[C@@H](C2)N[C@@H](N3)[C@@H]4[C@H]([C@H]5[C@@H](CCC[C@@H]5F)NC4=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)C2CCC3C(C2)NC(N3)C4C(C5C(CCCC5F)NC4=O)N |
