71189282 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 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 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 29 27 7 19 8 20 9 48 10 49 13 14 46 9 11 30 10 12 31 13 32 14 33 15 34 35 16 36 37 38 39 40 41 17 42 43 18 44 45 19 21 20 23 22 25 24 47 26 50 27 51 26 29 28 52 53 28 54 55 56 57 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 1 1 2 1 1 1 1 1 1 1 7 2 11 9 30 2 1 8 3 10 12 31 1 1 9 4 7 13 32 1 1 10 5 8 14 33 1 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 2 12.4583 5.5301 10.7263 7.2622 8.9942 11.5923 6.3961 10.7263 7.2622 11.5923 6.3961 9.8602 8.1282 12.4583 5.5301 13.3244 4.6641 13.3244 4.6641 14.2183 14.2183 3.7702 15.1244 3.7702 15.1244 2.8641 2.8641 15.9885 11.5923 7.1323 10.1893 6.7252 11.3803 10.9817 7.0067 6.6082 10.2588 9.4617 8.5267 7.7297 12.8569 12.0598 5.9286 5.1316 8.9942 14.2111 11.2632 7.7991 14.2111 3.7773 3.7773 15.6601 2.3284 16.3005 16.5242 15.6764 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 -0.397 1.6723 1.1585 -0.397 0.1169 1.1585 0.1169 1.6618 -0.7123 0.5627 -0.6723 -0.6723 1.7203 1.03 1.03 1.7203 0.6126 0.6126 0.6126 0.6126 2.1126 2.1126 2.1126 2.1126 -0.9823 2.2923 -1.6723 -1.6723 -1.017 2.2923 -1.017 -0.1952 -0.1952 1.1261 1.9739 2.1976 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 17 17 18 18 19 20 21 22 23 24 25 27 30 31 4 5 19 21 20 23 22 25 24 26 27 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E07A3900000000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980E320682C006008002204200000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-2-[[(2R)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]-1-[(2S)-6-methylchroman-2-yl]ethanol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]ethanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>)-2-[[(2<I>R</I>)-2-[(2<I>R</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2<I>S</I>)-6-methyl-3,4-dihydro-2<I>H</I>-chromen-2-yl]ethanol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]ethanol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-2-[[(2R)-2-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]-1-[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]ethanol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-2-[[(2R)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]-1-[(2S)-6-methylchroman-2-yl]ethanol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H28FNO4/c1-14-2-6-20-15(10-14)3-7-22(28-20)18(26)12-25-13-19(27)23-8-4-16-11-17(24)5-9-21(16)29-23/h2,5-6,9-11,18-19,22-23,25-27H,3-4,7-8,12-13H2,1H3/t18-,19-,22+,23-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OOEOSOIBCNKEHB-PJIZGREPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.20023654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28FNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)OC(CC2)C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)O[C@@H](CC2)[C@@H](CNC[C@H]([C@H]3CCC4=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 2021.05.07 401.20023654 29 4 4 0 0 0 0 0 1 -1