T0B
Summary
| Name: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
| Formula: | C23 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 437.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | XBRXTUGRUXGBPX-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@@H]34)C(=O)c5occc5 |
| SMILES | CACTVS | 3.385 | COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OC)nc(nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccco5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OC)nc(nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5 |
