55876381 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 8 8 8 8 7 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 6 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 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 13 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 27 27 27 28 29 29 30 30 31 12 14 28 31 26 9 11 12 14 16 38 26 27 49 9 10 13 20 12 15 14 32 33 18 34 19 35 17 36 37 21 23 19 39 40 41 42 22 43 24 26 25 44 25 45 46 28 47 48 29 30 50 31 51 52 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 4.9889 6.2619 14.3497 10.7619 5.2619 7.7619 12.2619 3.732 4.6783 3.732 6.2619 4.6783 2.866 6.7619 2.866 8.2619 9.2619 2 2 4.9889 9.7619 10.7619 9.7619 11.2619 10.7619 11.2619 12.7619 13.7619 14.3497 15.3007 15.3007 6.8445 6.1542 2.866 2.866 7.6793 8.3695 8.0719 1.4631 1.4631 4.5749 5.5956 9.4519 9.4519 11.8819 11.0719 12.8695 12.1793 12.5719 14.1581 15.8023 15.8023 2.1767 -1.3106 2.0964 1.2874 0.4214 -0.4446 0.4214 -0.0786 -0.3833 0.9214 0.4214 1.2261 -0.5786 -0.4446 1.4214 -1.3106 -1.3106 -0.0786 0.9214 -1.3338 -0.4446 -0.4446 -2.1767 -1.3106 -2.1767 0.4214 1.2874 1.2874 0.4784 0.7874 1.7874 0.6335 1.032 -1.1986 2.0414 -1.5227 -1.9212 0.0923 -0.3886 1.2314 -1.7953 -1.4617 0.0923 -2.7136 -1.3106 -2.7136 1.898 1.4995 -0.1155 -0.1112 0.423 2.1519 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 10 13 15 17 17 18 21 22 23 24 28 29 30 28 31 10 13 15 18 19 21 23 19 22 24 25 25 29 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000016240000030600000000000005801D000001E00100000000C0CE19806300483C004408802AD52D0008208002422000888818E0CC80E663284B53B973928E4D61198A9879C99C28E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-3-[[[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]amino]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furanylmethyl)-3-[[[2-(1-methylene-3-oxo-2-isoindolyl)-1-oxoethyl]amino]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(furan-2-ylmethyl)-3-[[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-3-[[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-3-[[2-(1-methylidene-3-oxidanylidene-isoindol-2-yl)ethanoylamino]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furfuryl)-3-[[[2-(1-keto-3-methylene-isoindolin-2-yl)acetyl]amino]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21N3O4/c1-16-20-9-2-3-10-21(20)24(30)27(16)15-22(28)25-13-17-6-4-7-18(12-17)23(29)26-14-19-8-5-11-31-19/h2-12H,1,13-15H2,(H,25,28)(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTIONVDWYYGURL-UHFFFAOYSA-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 2021.05.07 415.15320616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C1C2=CC=CC=C2C(=O)N1CC(=O)NCC3=CC(=CC=C3)C(=O)NCC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C1C2=CC=CC=C2C(=O)N1CC(=O)NCC3=CC(=CC=C3)C(=O)NCC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.15320616 31 0 0 0 0 0 0 0 1 -1