68410276 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 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 28 29 26 27 8 20 9 21 10 47 11 48 14 15 46 10 12 30 11 13 31 14 32 15 33 16 34 35 17 36 37 38 39 40 41 18 42 43 19 44 45 20 22 21 23 24 25 26 49 27 50 28 51 29 52 28 29 53 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 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 8 3 10 12 30 1 1 9 4 11 13 31 3 1 10 5 8 14 32 3 1 11 6 9 15 33 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 2 15.9885 5.5301 12.4583 7.2622 10.7263 8.9942 6.3961 11.5923 7.2622 10.7263 6.3961 11.5923 8.1282 9.8602 5.5301 12.4583 4.6641 13.3244 4.6641 13.3244 3.7702 14.2183 3.7702 14.2183 2.8641 15.1244 2.8641 15.1244 6.9331 11.5923 6.7252 10.1893 7.0067 6.6082 11.3803 10.9817 8.5267 7.7297 10.2588 9.4617 5.9286 5.1316 12.8569 12.0598 8.9942 7.7991 11.2632 3.7773 14.2111 3.7773 14.2111 2.3284 15.6601 1.6618 1.6618 -0.3623 -0.3623 -1.3623 -1.3623 -0.3623 0.1377 0.1377 -0.3623 -0.3623 1.1377 1.1377 0.1377 0.1377 1.6377 1.6377 1.1377 1.1377 0.1377 0.1377 1.6723 1.6723 -0.397 -0.397 1.1585 1.1585 0.1169 0.1169 0.4477 -0.4823 -0.6723 -0.6723 1.03 1.7203 1.7203 1.03 0.6126 0.6126 0.6126 0.6126 2.1126 2.1126 2.1126 2.1126 -0.9823 -1.6723 -1.6723 2.2923 2.2923 -1.017 -1.017 -0.1952 -0.1952 6 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 18 18 19 19 20 21 22 23 24 25 26 27 10 13 5 6 20 22 21 23 24 25 26 27 28 29 28 29 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 3 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 00000371E07A3980000000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980E300682C006008002204200000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25F2NO4/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/t17?,18?,21-,22?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KOHIRBRYDXPAMZ-AJBDXYCMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.17516460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H25F2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.4 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 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 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 2021.05.07 405.17516460 29 4 1 3 0 0 0 0 1 -1