A1BWL
Summary
| Name: | (1R,2S)-2-cyanocyclopentyl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate |
| Formula: | C24 H23 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 462.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2S)-2-cyanocyclopentyl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},2~{S})-2-cyanocyclopentyl] ~{N}-[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N#CC1CCCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c(F)c(N)c2cn1 |
| InChI | InChI | 1.06 | InChI=1S/C24H23FN6O3/c1-12-16(10-30-23-22(12)28-5-6-33-23)15-7-14-8-19(29-11-17(14)21(27)20(15)25)31-24(32)34-18-4-2-3-13(18)9-26/h7-8,10-11,13,18,28H,2-6,27H2,1H3,(H,29,31,32)/t13-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | CSFJGHIDSVDFSM-SCLBCKFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[C@@H]5CCC[C@H]5C#N)ncc4c(N)c3F |
| SMILES | CACTVS | 3.385 | Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[CH]5CCC[CH]5C#N)ncc4c(N)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)O[C@@H]5CCC[C@H]5C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5CCCC5C#N |
