QQT
Summary
| Name: | [2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
| Formula: | C24 H27 Cl F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 491.94 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14-,18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | PLMHHBJXBHCBMU-ADLFWFRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO |
| SMILES | CACTVS | 3.385 | COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](CF)c4cccc(c4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)NC(CF)c4cccc(c4)Cl |
