9543408 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 7 7 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 18 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 23 24 24 24 23 13 18 24 6 9 11 10 13 36 7 10 25 8 26 27 9 28 29 30 31 32 33 12 34 35 15 37 14 16 18 38 39 17 40 19 20 21 22 41 42 21 43 44 23 45 46 47 48 49 50 51 1 2 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 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 10 25 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 7.1962 3.732 2.866 6.4347 5.4641 6.3301 7.2437 7.9128 7.4128 5.4641 5.6915 5.8994 4.5981 4.5981 5.1563 5.4641 5.4641 3.732 6.3301 4.5981 3.732 6.3301 7.1962 2 5.8102 6.9337 7.7453 8.3277 8.4144 7.9792 7.2212 5.252 4.8535 5.1167 5.363 6.001 6.4891 5.2852 4.5666 6.001 6.9407 6.5422 4.5981 3.1951 5.7196 6.1181 7.8067 7.4082 1.69 1.4631 2.31 -5.4055 0.5945 -0.9055 3.0891 0.5945 2.0945 1.6878 2.4309 3.297 1.5945 3.7582 4.7363 0.0945 -0.9055 5.4055 -1.4055 -2.4055 -1.4055 -2.9055 -2.9055 -2.4055 -3.9055 -4.4055 -1.4055 2.4322 1.1509 1.3234 1.9702 2.7954 3.5491 3.8866 2.1771 1.4869 3.9904 3.2324 0.2845 4.9279 6.0119 5.2139 -1.0955 -3.0131 -2.3229 -3.5255 -2.7155 -3.7978 -4.4881 -4.5131 -3.8229 -0.8685 -1.7155 -1.9424 5 8 8 8 8 8 8 6 14 14 16 17 18 20 10 16 18 17 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3100000000000000000000000000000160000000300000000000000000010000001F00100000000C2CC19806320683C004008802215210008208002420000888810E0CC80C663684B51B94316866F61188A98798C8E08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluoranylpropyl)-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-enyl-2-pyrrolidinyl]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-(<SUP>18</SUP>F)fluoranylpropyl)-2-methoxy-<I>N</I>-[[(2<I>S</I>)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluoranylpropyl)-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H27FN2O2/c1-3-11-22-12-5-7-16(22)14-21-19(23)17-13-15(6-4-10-20)8-9-18(17)24-2/h3,8-9,13,16H,1,4-7,10-12,14H2,2H3,(H,21,23)/t16-/m0/s1/i20-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPBJNBUDASILSQ-QEQMVZRGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.208190 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27FN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCCF)C(=O)NCC2CCCN2CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCC[18F])C(=O)NC[C@@H]2CCCN2CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.208190 24 1 1 0 0 0 0 1 1 -1