QQT
[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
| Created: | 2020-07-24 |
| Last modified: | 2020-08-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 3 |
| Bond Count | 64 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | [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 |
| Molecular Weight | 491.94 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)NC(CF)c4cccc(c4)Cl |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 86292039 |
