JTP
Summary
| Name: | N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE |
| Synonyms: | 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID |
| Formula: | C27 H30 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 446.538 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-D-alanine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4CCCCC4)cc5)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3 |
| InChI | InChI | 1.03 | InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32) |
| InChIKey | InChI | 1.03 | LNQWELVSNCYKDU-UHFFFAOYSA-N |
