A1JD4
Summary
| Name: | (3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione |
| Formula: | C23 H23 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 421.446 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H23N3O5/c1-13-3-4-15-5-6-16(9-18(15)24-13)14(2)31-19-11-25-10-17-12-30-8-7-26(17)23(29)20(25)22(28)21(19)27/h3-6,9,11,14,17,28H,7-8,10,12H2,1-2H3/t14-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | DPINYONVCPWSBW-YOEHRIQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](OC1=CN2C[C@H]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4 |
| SMILES | CACTVS | 3.385 | C[CH](OC1=CN2C[CH]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2ccc(cc2n1)[C@H](C)OC3=CN4C[C@H]5COCCN5C(=O)C4=C(C3=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2ccc(cc2n1)C(C)OC3=CN4CC5COCCN5C(=O)C4=C(C3=O)O |
