60546815 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 27 20 13 27 11 16 7 11 28 8 16 31 8 10 12 11 13 17 14 29 15 30 19 15 32 33 18 20 34 22 23 21 35 21 36 24 37 25 38 26 39 26 40 41 42 43 44 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 6.3301 2.866 3.732 8.0622 5.4641 7.1962 5.4641 6.3301 4.5981 4.5981 4.5981 6.3301 3.732 4.5981 5.4641 8.0622 5.4641 8.9282 3.732 5.4641 4.5981 9.7942 8.9282 10.6603 9.7942 10.6603 2 6.001 4.0611 6.8671 7.1962 4.0611 5.4641 6.001 3.1951 4.5981 9.7942 8.3913 11.1972 9.7942 11.1972 1.69 1.4631 2.31 -3.25 -1.25 0.25 2.75 0.25 1.25 1.25 1.75 -1.25 1.75 -0.25 2.75 -1.75 2.75 3.25 1.75 -1.75 1.25 -2.75 -2.75 -3.25 1.75 0.25 1.25 -0.25 0.25 -1.75 -0.06 1.44 3.06 0.63 3.06 3.87 -1.44 -3.06 -3.87 2.37 -0.06 1.56 -0.87 -0.06 -1.2131 -2.06 -2.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 12 13 14 17 18 18 19 20 22 23 24 25 8 10 12 13 17 14 15 19 15 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000000000000003060C0000000000000015000001F00100000000C0C81980A32C682C00400880225525000820800252200088801067CC80C6636C4B59B94316866F411C8E98798C8208E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamidophenyl)-5-fluoro-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamidophenyl)-5-fluoro-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-benzamidophenyl)-5-fluoro-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamidophenyl)-5-fluoro-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamidophenyl)-5-fluoranyl-2-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamidophenyl)-5-fluoro-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17FN2O3/c1-27-19-12-11-15(22)13-16(19)21(26)24-18-10-6-5-9-17(18)23-20(25)14-7-3-2-4-8-14/h2-13H,1H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XSMYFCCOXILXBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.12232057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)F)C(=O)NC2=CC=CC=C2NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)F)C(=O)NC2=CC=CC=C2NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.12232057 27 0 0 0 0 0 0 0 1 -1