69805598 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 9 9 9 9 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 52 53 54 55 56 57 58 51 52 53 54 15 39 16 40 17 41 18 42 19 93 20 94 21 95 22 96 27 28 91 29 30 92 19 23 59 20 24 60 21 25 61 22 26 62 27 63 28 64 29 65 30 66 31 67 68 32 69 70 33 71 72 34 73 74 75 76 77 78 79 80 81 82 35 83 84 36 85 86 37 87 88 38 89 90 39 43 40 44 41 45 42 46 47 48 49 50 51 97 52 98 53 99 54 100 55 101 56 102 57 103 58 104 55 56 57 58 105 106 107 108 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 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 15 5 19 23 59 3 1 16 6 20 24 60 3 1 17 7 21 25 61 3 1 18 8 22 26 62 3 1 19 9 15 27 63 3 1 20 10 16 28 64 3 1 21 11 17 29 65 3 1 22 12 18 30 66 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 13.9885 0 0 13.9885 10.4583 3.5301 3.5301 10.4583 8.7263 5.2622 5.2622 8.7263 6.9942 6.9942 9.5923 4.3961 4.3961 9.5923 8.7263 5.2622 5.2622 8.7263 9.5923 4.3961 4.3961 9.5923 7.8602 6.1282 6.1282 7.8602 10.4583 3.5301 3.5301 10.4583 11.3244 2.6641 2.6641 11.3244 11.3244 2.6641 2.6641 11.3244 12.2183 1.7702 1.7702 12.2183 12.2183 1.7702 1.7702 12.2183 13.1244 0.8641 0.8641 13.1244 13.1244 0.8641 0.8641 13.1244 10.1292 4.9331 4.9331 9.5923 9.2632 4.7252 4.7252 8.1893 9.3802 8.9817 5.0067 4.6082 5.0067 4.6082 9.3802 8.9817 8.2588 7.4617 6.5267 5.7297 6.5267 5.7297 8.2588 7.4617 10.8569 10.0598 3.9287 3.1316 3.9286 3.1316 10.8569 10.0598 6.9942 6.9942 9.2632 5.7991 5.7991 9.2632 12.2111 1.7773 1.7773 12.2111 12.2111 1.7773 1.7773 12.2111 13.6601 0.3284 0.3284 13.6601 9.3248 9.3248 3.3342 3.3342 7.3006 7.3006 1.31 1.31 6.3006 6.3006 0.31 0.31 7.3006 1.31 7.8006 7.8006 1.81 1.81 7.3006 7.3006 1.31 1.31 8.8006 8.8006 2.81 2.81 7.8006 7.8006 1.81 1.81 9.3006 9.3006 3.31 3.31 8.8006 8.8006 2.81 2.81 7.8006 7.8006 1.81 1.81 9.3353 9.3353 3.3447 3.3447 7.266 7.266 1.2753 1.2753 8.8214 8.8214 2.8308 2.8308 7.7798 7.7798 1.7892 1.7892 8.1106 8.1106 2.12 1.19 6.9906 6.9906 1 1 9.3832 8.693 8.693 9.3832 2.7023 3.3926 3.3926 2.7023 8.2756 8.2756 8.2756 8.2756 2.2849 2.2849 2.2849 2.2849 9.7756 9.7756 9.7756 9.7756 3.785 3.785 3.785 3.785 6.6806 0.69 5.9906 5.9906 0 0 9.9553 9.9553 3.9646 3.9646 6.646 6.646 0.6554 0.6554 7.4678 7.4678 1.4771 1.4771 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 18 19 20 21 22 35 35 36 36 37 37 38 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 23 24 25 26 9 10 11 12 39 43 40 44 41 45 42 46 47 48 49 50 51 52 53 54 55 56 57 58 55 56 57 58 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 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3DC00000000000000000000000000000000000003468D1A20000000000915400001F00100800000C14E1980E300682C006008002204200000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(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 IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(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 IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C22H25F2NO4/c2*23-15-3-7-19-13(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/h2*3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AXEWXHMATOWVLQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.35032921 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C44H50F4N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.9 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.C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O SMILES Isomeric 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.C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.35032921 58 8 0 8 0 0 0 0 2 -1