A1A6I
Summary
| Name: | (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| Synonyms: | MORF-627 |
| Formula: | C31 H40 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 537.665 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[5-fluoranyl-2-[(6~{S})-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(N1CCC(OCCCCc2ccc3CCCNc3n2)C1)c1cc(F)ccc1C1CCC2(CC2)CO1 |
| InChI | InChI | 1.06 | InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37)/t24-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | PFCLAPQUIKLTKZ-KGPYPHOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCC6(CC6)CO5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCC6(CC6)CO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)[C@@H]5CCC6(CC6)CO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4)C5CCC6(CC6)CO5 |
