68794313 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 56 17 9 9 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 1 2 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 28 29 30 56 27 28 9 21 10 22 11 48 12 49 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 28 51 29 52 30 53 29 30 54 55 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 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 9 4 11 13 31 1 1 10 5 12 14 32 3 1 11 6 9 15 33 3 1 12 7 10 16 34 3 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 56 6.4942 13.9885 0 10.4583 3.5301 8.7263 5.2622 6.9942 9.5923 4.3961 8.7263 5.2622 9.5923 4.3961 7.8602 6.1282 10.4583 3.5301 11.3244 2.6641 11.3244 2.6641 12.2183 1.7702 12.2183 1.7702 13.1244 0.8641 13.1244 0.8641 9.5923 4.9331 8.1893 4.7252 9.3802 8.9817 5.0067 4.6082 8.2588 7.4617 6.5267 5.7297 10.8569 10.0598 3.9286 3.1316 6.9942 9.2632 5.7991 12.2111 1.7773 12.2111 1.7773 13.6601 0.3284 7.4942 0 5.8667 5.8667 3.8425 3.8425 2.8425 2.8425 3.8425 4.3425 4.3425 3.8425 3.8425 5.3425 5.3425 4.3425 4.3425 5.8425 5.8425 5.3425 5.3425 4.3425 4.3425 5.8772 5.8772 3.8079 3.8079 5.3633 5.3633 4.3217 4.3217 3.7225 4.6525 3.5325 3.5325 5.9251 5.2349 5.2349 5.9251 4.8175 4.8175 4.8175 4.8175 6.3175 6.3175 6.3175 6.3175 3.2225 2.5325 2.5325 6.4971 6.4971 3.1879 3.1879 4.0096 4.0096 0 5 3 3 3 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 28 11 14 6 7 21 23 22 24 25 26 27 28 29 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E07A3980040000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980E300682C006008002204200000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R)-6-fluorochroman-2-yl]-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]ethanol;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>R</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-[[2-(6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl)-2-hydroxyethyl]amino]ethanol;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[2-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)-2-oxidanyl-ethyl]amino]ethanol;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R)-6-fluorochroman-2-yl]-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17?,18?,21-,22?;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JWEXHQAEWHKGCW-REKUTFSBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1518423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26ClF2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C(C=CC(=C2)F)O[C@H]1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1518423 30 4 1 3 0 0 0 0 2 -1