54646735 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 9 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 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 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 22 23 23 23 24 24 24 25 25 25 26 26 27 28 28 29 30 30 31 27 29 12 13 10 15 17 45 21 20 23 24 21 25 46 10 11 14 32 12 33 13 34 35 17 36 16 37 15 18 19 21 38 39 40 41 20 42 22 43 22 44 47 48 49 50 51 52 26 53 54 27 28 30 29 55 31 31 56 57 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 9 10 11 14 32 1 1 10 4 12 9 33 2 1 12 3 17 10 36 2 1 13 3 11 16 37 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 13.3044 12.0537 8.378 5.8507 8.9488 10.014 2.9789 10.3676 6.3507 6.6597 7.0356 7.6751 8.0562 5.3507 5.0417 8.7224 7.9731 4.6657 4.0263 3.6452 9.7014 3.3233 2 3.2916 11.3466 12.0128 12.9918 11.7001 12.3664 13.658 13.3453 5.999 6.83 6.5057 7.262 8.2803 8.6629 8.1954 8.9525 7.9443 7.3582 4.8641 3.8415 2.7174 9.1335 10.1738 2.1266 1.3931 1.8734 2.7027 3.4855 3.8805 11.8736 11.1165 11.0932 14.265 13.7584 -0.2002 -3.9996 1.4653 2.5896 3.4078 0.883 -0.271 -0.8126 1.0507 2.0018 0.266 2.234 0.4747 1.0507 2.0018 -0.271 3.1886 0.266 2.234 0.4747 -0.0669 1.4653 -0.0669 -1.2209 -0.6085 -1.3542 -1.15 -2.304 -3.0498 -1.8958 -2.8456 0.2769 2.8345 -0.0558 -0.3112 2.3688 0.6024 -0.5976 -0.8468 3.8079 3.2678 -0.3214 2.8258 1.5966 3.9996 -1.4015 0.54 0.0597 -0.6738 -1.4148 -1.8098 -1.027 -0.282 -0.0327 -2.4306 -1.7692 -3.308 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 13 14 14 15 18 19 20 26 26 27 28 29 30 32 33 17 16 15 18 19 20 22 22 27 28 30 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980000000000000000000000000000120000000346080000000000048014000001F00100800000D1CE1980E32C683C006008802255250008208002122000888810E6C880D3636C4B19B867828E7F611CBE807F8F8FF8E80400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>,3<I>S</I>,4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4<I>a</I>,9<I>a</I>-tetrahydro-1<I>H</I>-pyrano[3,4-b][1]benzofuran-3-yl]-<I>N</I>-[(2,5-difluorophenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[[2,5-bis(fluoranyl)phenyl]methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,5-difluorobenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26F2N2O4/c1-27(2)15-4-6-20-17(8-15)18-9-16(30-21(12-28)23(18)31-20)10-22(29)26-11-13-7-14(24)3-5-19(13)25/h3-8,16,18,21,23,28H,9-12H2,1-2H3,(H,26,29)/t16-,18-,21-,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PXUWSZVSXCWDJI-DJTDUFQSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.18606364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26F2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=C(C=CC(=C4)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.18606364 31 4 4 0 0 0 0 0 1 -1