71219385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 29 30 28 29 9 21 10 22 11 48 12 49 27 55 15 16 47 11 13 31 12 14 32 15 33 16 34 17 35 36 18 37 38 39 40 41 42 19 43 44 20 45 46 21 23 22 24 25 26 27 50 29 51 28 52 30 53 28 30 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 9 3 11 13 31 1 1 10 4 14 12 32 2 1 11 5 15 9 33 2 1 12 6 16 10 34 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 2 15.9962 5.492 12.4583 7.2583 10.7224 2 8.9942 6.3981 11.5942 7.2622 10.7263 6.3981 11.5981 8.1301 9.8622 5.492 12.466 4.5981 13.3301 4.5981 13.3262 3.732 14.2261 3.732 14.2181 2.866 2.866 15.1302 15.1262 7.135 12.332 6.724 11.262 7.0089 6.6071 11.3882 10.9871 8.5305 7.7334 10.2625 9.4655 5.8856 5.0874 12.8664 12.0693 8.9918 7.7941 11.2581 3.732 14.2213 3.732 14.2086 15.6607 2 -0.6352 1.3311 -0.6699 -0.6794 -1.6594 -1.6727 1.3648 -0.666 -0.156 -0.1761 -0.6594 -0.6727 0.8856 0.8239 -0.1627 -0.1694 1.3994 1.3206 0.8648 0.8173 -0.1352 -0.1827 1.3648 1.3485 -0.6352 -0.7208 0.8648 -0.1352 0.8311 -0.2105 0.2675 0.2461 -0.9673 -0.9848 0.7795 1.4693 1.4074 0.7186 0.3107 0.3138 0.304 0.3071 1.8785 1.8692 1.794 1.7971 -1.286 -1.9714 -1.9848 1.9848 1.9684 -1.2552 -1.3408 -0.5246 1.9848 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 19 19 20 20 21 22 23 24 25 26 27 29 31 32 5 6 21 23 22 24 25 26 27 29 28 30 28 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 558 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3980000000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980E300682C006008002204200000208002020000888800E08880F362286B11A867820A6D0119BB807D0C0F00E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-1-benzopyran-6-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-7-fluoro-2-[(1<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2<I>H</I>-chromen-6-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-6-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoranyl-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl-ethyl]-3,4-dihydro-2H-chromen-6-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25F2NO5/c23-14-3-6-19-12(7-14)1-4-20(29-19)17(27)10-25-11-18(28)21-5-2-13-8-16(26)15(24)9-22(13)30-21/h3,6-9,17-18,20-21,25-28H,1-2,4-5,10-11H2/t17-,18-,20-,21+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBEDSJCEAUXHQL-JYAXBFRTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.17007922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H25F2NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=CC(=C(C=C2OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=CC(=C(C=C2O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.17007922 30 4 4 0 0 0 0 0 1 -1