A1EVY
Summary
| Name: | 5-fluoranyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-1~{H}-quinolin-2-one |
| Formula: | C30 H34 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 499.622 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-1~{H}-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H34FN5O/c1-19-6-5-11-36(16-19)17-22-9-10-26(31)25-13-24(28(37)33-27(22)25)21-7-4-8-23(12-21)30(14-20(2)15-30)29-34-32-18-35(29)3/h4,7-10,12-13,18-20H,5-6,11,14-17H2,1-3H3,(H,33,37)/t19-,20-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | GPLWCDZHXDFSFU-PRWCENSBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN(C1)Cc2ccc(F)c3C=C(C(=O)Nc23)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN(C1)Cc2ccc(F)c3C=C(C(=O)Nc23)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCN(C1)Cc2ccc(c3c2NC(=O)C(=C3)c4cccc(c4)C5(CC(C5)C)c6nncn6C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1)Cc2ccc(c3c2NC(=O)C(=C3)c4cccc(c4)C5(CC(C5)C)c6nncn6C)F |
