71219383 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 9 9 8 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 30 33 10 23 11 25 12 54 14 55 17 59 32 62 16 18 53 12 13 20 14 15 21 16 34 17 35 36 18 37 19 38 39 40 41 22 42 43 44 24 45 46 47 48 49 50 51 52 23 26 27 25 28 29 30 56 31 57 32 58 33 60 31 61 33 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 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 10 3 13 12 20 2 1 11 4 14 15 21 1 1 12 5 16 10 34 2 1 14 6 18 11 37 2 1 17 7 22 13 42 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 56 57 58 59 60 61 62 2 13.5482 5.5301 11.7622 7.8962 10.8962 5.5301 11.7743 8.8962 6.3961 10.8962 7.3962 6.3961 10.3962 10.0301 7.8962 5.5301 9.3962 10.0301 6.8962 11.3962 4.6641 4.6641 10.8962 11.7622 3.7702 3.7702 10.8801 12.6722 2.8641 2.8641 11.7781 12.6802 8.0162 7.0067 6.6082 10.0862 9.4195 9.8181 8.0038 7.3135 6.0671 9.5038 8.8135 9.8181 9.4195 6.3592 7.2062 7.4331 10.8592 11.7062 11.9331 9.2061 8.5162 11.5162 3.7773 3.7773 10.3396 6.0671 13.2055 2.3284 11.2361 -1.7805 2.8386 -3.8046 -0.2065 -4.1706 -2.4386 -0.8046 3.8627 -2.4386 -3.3046 -0.7065 -3.3046 -2.3046 -1.5726 -0.2065 -2.4386 -1.8046 -1.5726 0.7935 -4.1706 -1.5726 -2.3046 -3.3046 1.2935 0.7935 -1.77 -3.8393 2.335 1.3003 -2.2838 -3.3254 2.8627 2.3419 -3.3046 -2.4123 -1.722 -2.1095 -0.0989 -0.7892 -1.828 -2.2265 -1.4946 -0.962 -1.3605 1.3761 0.6858 -4.4806 -4.7076 -3.8606 -1.8826 -2.1095 -1.2626 -2.9755 -4.1706 -2.4386 -1.15 -4.4592 2.6387 -0.4946 0.9841 -3.6375 4.1706 6 6 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 14 17 22 22 23 24 24 25 26 27 28 29 30 32 20 21 5 6 7 23 26 27 25 28 29 30 31 32 33 31 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07A3980000000000000000000000000000000000000346881000000000000914000001F00100800000C54E1980E320682C006008002204200000208002020000888800E08880F372286B11A867820A7D0119BB807D0D0F20E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S,4R)-6-fluoro-4-hydroxy-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]-2-methyl-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,4R)-6-fluoro-4-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2-methyl-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>,4<I>R</I>)-6-fluoro-4-hydroxy-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2-methyl-3,4-dihydrochromen-6-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S,4R)-6-fluoro-4-hydroxy-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2-methyl-3,4-dihydrochromen-6-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoranyl-2-[(1S)-2-[[(2S)-2-[(2S,4R)-6-fluoranyl-2-methyl-4-oxidanyl-3,4-dihydrochromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl-ethyl]-2-methyl-3,4-dihydrochromen-6-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S,4R)-6-fluoro-4-hydroxy-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]-2-methyl-chroman-6-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H29F2NO6/c1-23(6-5-13-7-17(28)16(26)9-20(13)33-23)21(30)11-27-12-22(31)24(2)10-18(29)15-8-14(25)3-4-19(15)32-24/h3-4,7-9,18,21-22,27-31H,5-6,10-12H2,1-2H3/t18-,21+,22+,23-,24+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NQCFKNXZDGLMAE-XNQICQOHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.19629397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H29F2NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2=CC(=C(C=C2O1)F)O)C(CNCC(C3(CC(C4=C(O3)C=CC(=C4)F)O)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(CCC2=CC(=C(C=C2O1)F)O)[C@H](CNC[C@@H]([C@@]3(C[C@H](C4=C(O3)C=CC(=C4)F)O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.19629397 33 5 5 0 0 0 0 0 1 -1