MXQ
Summary
| Name: | (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one |
| Formula: | C14 H20 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 248.321 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | JXEXVCIRYVIYEW-CMPLNLGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O |
| SMILES | CACTVS | 3.385 | OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO |
