NG8
Summary
| Name: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide |
| Formula: | C16 H21 B F2 N3 O |
| Formal charge: | -1 |
| Formula weight: | 320.165 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H21BF2N3O/c1-4-20-16(23)8-7-13-5-6-14-10-15-11(2)9-12(3)21(15)17(18,19)22(13)14/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)/q-1 |
| InChIKey | InChI | 1.03 | QWVZNTQOZDNYPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12 |
| SMILES | CACTVS | 3.385 | CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F |
