24822371 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 9 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 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 18 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 25 25 26 26 26 25 7 8 9 14 10 23 13 26 46 14 24 9 27 28 10 29 30 31 32 33 34 15 16 17 18 21 24 19 20 22 18 35 19 36 20 37 38 39 40 22 41 42 25 43 44 45 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 11 35 18 38 12 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 8.0622 5.4641 3.732 6.3301 2.866 4.5981 4.5981 5.4641 4.5981 6.3301 2.866 3.732 2.866 3.732 2.866 2 3.732 3.732 2 3.732 2.866 2.866 7.1962 4.5981 7.1962 2 4.386 3.9875 5.252 4.8535 4.8101 5.2087 6.5422 6.9407 2.3291 1.4631 4.269 4.269 1.4631 4.269 2.3291 2.3291 7.4082 7.8067 5.135 3.403 6.9841 6.5856 1.69 1.4631 2.31 7.75 3.25 1.25 5.75 -7.25 -0.25 2.75 4.25 1.75 4.75 -4.25 -1.75 -6.25 0.25 -3.25 -4.75 -4.75 -2.75 -5.75 -5.75 -1.25 -0.25 6.25 -1.25 7.25 -7.75 3.3326 2.6423 4.8326 4.1423 1.1674 1.8577 4.1674 4.8577 -2.94 -4.44 -4.44 -3.06 -6.06 -6.06 -1.56 0.06 5.6674 6.3577 -1.56 -7.56 7.8326 7.1423 -7.2131 -8.06 -8.2869 8 8 8 8 8 8 8 8 8 8 8 8 6 6 11 11 12 12 13 13 14 16 17 21 14 24 16 17 21 24 19 20 22 19 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000000000000003C400000000000000001C000001F00100000000C08E19A063EC492C81400A0023467440082882031222008D8A03E6C980D26E2C4B19B8E3828E4D011CAE8079090000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]-3-pyridyl]vinyl]-N-methyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(<I>E</I>)-2-[6-[2-[2-(2-(<SUP>18</SUP>F)fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-<I>N</I>-methylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-[6-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]-3-pyridyl]vinyl]phenyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YNDIAUKFXKEXSV-CRYLGTRXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.187455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H25FN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCF SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.187455 26 0 0 0 1 1 0 1 1 -1