3S1
Summary
| Name: | 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one |
| Formula: | C16 H13 N O2 |
| Formal charge: | 0 |
| Formula weight: | 251.28 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.7.2 | 6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c3ccc(c1ccccc1CO)cc3C=CN2 |
| InChI | InChI | 1.03 | InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19) |
| InChIKey | InChI | 1.03 | UYPQNXCIONEUFC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCc1ccccc1c2ccc3C(=O)NC=Cc3c2 |
| SMILES | CACTVS | 3.370 | OCc1ccccc1c2ccc3C(=O)NC=Cc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O |
