1WI
Summary
| Name: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione |
| Formula: | C25 H27 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 466.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H27FN4O4/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34) |
| InChIKey | InChI | 1.06 | WKXCQZQWHUTWSY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F |
| SMILES | CACTVS | 3.385 | CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)N1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)N1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O |
