8CG
Summary
| Name: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide |
| Formula: | C18 H20 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 361.368 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 1-[[(2~{S},3~{S},4~{S})-3-ethyl-4-fluoranyl-5-oxidanylidene-pyrrolidin-2-yl]methoxy]-7-methoxy-isoquinoline-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(c3cc1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 |
| InChIKey | InChI | 1.03 | JKDGKIBAOAFRPJ-ZBINZKHDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[CH]1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@H]1[C@H](NC(=O)[C@H]1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC1C(NC(=O)C1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC |
