6RS
Summary
| Name: | ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine |
| Formula: | C17 H20 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 284.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O2/c1-12(19-15-5-3-8-18-13(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | XKZPCVJIRSIGQB-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1cccnc1C)c2ccc3OCCCOc3c2 |
| SMILES | CACTVS | 3.385 | C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCCO3 |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCCO3 |
