A1APL
Summary
| Name: | (3R,4S)-4-methyloxolan-3-yl [(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: | C23 H24 F N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 453.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S)-4-methyloxolan-3-yl [(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 | 2.0.7 | [(3~{R},4~{S})-4-methyloxolan-3-yl] ~{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 | 12.01 | CC1COCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c(F)c(N)c2cn1 |
| InChI | InChI | 1.06 | InChI=1S/C23H24FN5O4/c1-11-9-31-10-17(11)33-23(30)29-18-6-13-5-14(19(24)20(25)16(13)8-27-18)15-7-28-22-21(12(15)2)26-3-4-32-22/h5-8,11,17,26H,3-4,9-10,25H2,1-2H3,(H,27,29,30)/t11-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | ABFKLHVMHUGOBS-GTNSWQLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COC[C@@H]1OC(=O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4C |
| SMILES | CACTVS | 3.385 | C[CH]1COC[CH]1OC(=O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)O[C@H]5COC[C@@H]5C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5COCC5C |
