A1CJQ
Summary
| Name: | N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C30 H26 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 527.543 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[3-[3-[[(2~{S})-1-(3-fluoranyl-4-phenylmethoxy-phenyl)-3-oxidanyl-propan-2-yl]amino]-3-oxidanylidene-prop-1-ynyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccc(OCc3ccccc3)c(F)c2)CO)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C30H26FN3O5/c1-20-14-27(34-39-20)30(37)33-24-9-5-8-21(15-24)11-13-29(36)32-25(18-35)16-23-10-12-28(26(31)17-23)38-19-22-6-3-2-4-7-22/h2-10,12,14-15,17,25,35H,16,18-19H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | KTXQMWHLAOWRAR-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccc(OCc4ccccc4)c(F)c3 |
| SMILES | CACTVS | 3.385 | Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccc(OCc4ccccc4)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccc(c(c3)F)OCc4ccccc4)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccc(c(c3)F)OCc4ccccc4)CO |
