19F
Summary
| Name: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one |
| Synonyms: | BAY60-7550 |
| Formula: | C27 H32 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 476.567 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxidanyl-6-phenyl-hexan-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c3c(nc(n3N=C(N1)Cc2ccc(OC)c(OC)c2)C(CCCc4ccccc4)C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | MYTWFJKBZGMYCS-NQIIRXRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC |
| SMILES | CACTVS | 3.370 | COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[CH](CCCc4ccccc4)[CH](C)O)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2n(c(n1)C(CCCc3ccccc3)C(C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC |
