U4U
Summary
| Name: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one |
| Formula: | C23 H22 Cl F N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 428.884 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-9-ethynyl-7-fluoranyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC |
| InChI | InChI | 1.06 | InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | OMTNYVPXTAMVCY-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#C |
