1FR
Summary
| Name: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol |
| Synonyms: | 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol |
| Formula: | C23 H22 Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 407.893 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol |
| OpenEye OEToolkits | 1.5.0 | 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[4,5-d]pyridin-3-yl]phenyl]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3)C)c4)CCCO |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4 |
| SMILES | CACTVS | 3.341 | C[CH](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO |
| InChI | InChI | 1.03 | InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | MMGKIHLBFPJYJL-HNNXBMFYSA-N |
