XLY
Summary
| Name: | (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one |
| Formula: | C10 H12 N2 O |
| Formal charge: | 0 |
| Formula weight: | 176.215 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2C(c1ccccc1NCC2C)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13) |
| InChIKey | InChI | 1.03 | XOMCUECONFZUOE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CNc2ccccc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | C[CH]1CNc2ccccc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CNc2ccccc2C(=O)N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CNc2ccccc2C(=O)N1 |
