645887 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 16 16 16 17 17 17 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 27 27 28 28 29 14 15 18 25 29 14 15 16 18 22 41 8 9 14 30 10 15 31 11 12 32 11 13 33 34 35 13 36 37 17 18 38 19 39 40 20 21 23 42 24 43 25 44 45 26 46 26 47 27 48 28 49 29 50 51 2 2 2 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 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 7 8 9 14 30 3 1 8 7 10 15 31 3 1 9 7 11 12 32 3 1 10 8 11 13 33 3 1 16 5 17 18 38 3 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 6.181 7.3816 4.4718 7.7402 6.5248 6.1775 7.7914 8.1334 9.7649 9.5061 9.0283 11.1639 10.905 6.798 7.3485 5.5851 4.8191 5.4115 3.8794 3.7057 3.1133 6.0039 2.766 2.1736 6.7699 2 6.7002 7.6273 8.2701 7.6862 8.4489 10.1343 9.9676 9.3461 8.4152 11.7138 11.1914 6.0601 5.294 4.5091 6.7601 4.1807 3.221 5.4213 5.6939 2.6584 1.6987 1.4174 6.1744 7.7773 8.8886 2.9305 -0.3683 -0.4811 -2.1676 1.1877 -0.7819 2.1808 1.2411 2.799 1.8331 3.7817 2.2902 1.3243 2.1435 0.6311 0.8457 1.4885 -0.1391 1.1465 0.1617 1.7892 -1.7667 -0.1804 1.4472 -2.4095 0.4624 -3.4071 -3.7817 -3.0156 2.7918 0.7074 3.297 2.2471 4.314 3.8736 2.5766 0.7744 0.4472 1.887 2.0254 -0.5698 -0.2369 2.3998 -1.5546 -2.3036 -0.7909 1.8458 0.2504 -3.7356 -4.3832 -3.0589 8 8 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 7 8 9 10 16 19 19 20 21 23 24 25 27 28 25 29 14 15 11 11 17 20 21 23 24 26 26 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001E244080030400000000016000001C000001E00100000000D2CE19806300483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D63198A9879D99828E80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-furylmethyl)-3-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-furanylmethyl)-3-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dioxo-4-azatricyclo[5.2.1.0<SUP>2,6</SUP>]dec-8-en-4-yl)-<I>N</I>-(furan-2-ylmethyl)-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)-3-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-diketo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-furfuryl)-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O4/c26-21(24-13-17-7-4-10-29-17)18(11-14-5-2-1-3-6-14)25-22(27)19-15-8-9-16(12-15)20(19)23(25)28/h1-10,15-16,18-20H,11-13H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWNCTUPXYXYUEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C=CC1C3C2C(=O)N(C3=O)C(CC4=CC=CC=C4)C(=O)NCC5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C=CC1C3C2C(=O)N(C3=O)C(CC4=CC=CC=C4)C(=O)NCC5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.15795719 29 5 0 5 0 0 0 0 1 -1