22T
Summary
| Name: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one |
| Formula: | C13 H13 Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 264.708 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-chloro-6-[(3S)-pyrrolidin-3-yloxy]isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.9.2 | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23 |
| InChI | InChI | 1.03 | InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | CHDOJNHHXLLFJK-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3 |
| SMILES | CACTVS | 3.385 | Clc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c2c(cc(c1OC3CCNC3)Cl)C(=O)NC=C2 |
