51361505 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 8 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 9 9 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 6 10 12 8 14 28 8 15 12 24 7 8 26 9 11 10 13 16 27 18 17 29 15 19 20 17 30 31 23 32 21 33 22 34 22 35 36 25 37 25 38 39 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 6 2 7 8 26 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 4.9889 5.2619 4.4053 5.9352 6.7619 4.6783 3.732 4.9889 3.732 4.6783 2.866 6.2619 2.866 4.9889 5.9394 2 2 6.7619 4.7827 6.6838 5.527 6.4775 7.7619 7.7619 8.2619 5.2908 2.866 3.7853 2.866 1.4631 1.4631 6.4519 4.1934 7.2731 5.3992 6.939 8.0719 8.0719 8.8819 -3.3832 -1.6279 0.9321 0.4321 -0.7619 -0.8232 -1.1279 0.1273 -2.1279 -2.4326 -0.6279 -1.6279 -2.6279 1.7368 1.4262 -1.1279 -2.1279 -2.4939 2.7153 2.094 3.3832 3.0725 -2.4939 -0.7619 -1.6279 -0.727 -0.0079 0.9321 -3.2479 -0.8179 -2.4379 -3.0309 2.9079 1.9014 3.9898 3.4866 -3.0309 -0.2249 -1.6279 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 7 9 11 12 13 14 14 15 16 18 19 20 21 23 24 8 14 8 15 12 24 8 9 11 13 16 18 17 15 19 20 17 23 21 22 22 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA000000000000000000000000000000162C000003C608000000000005801FC00001E00100000000C28C19F043DF0B7C99000A8033777740082802DB512A009D9213874D88868F2C09D91942108689702C8C9A71C89808E80000000001000200000000000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-2-(2-pyridyl)isoindolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-2-(2-pyridinyl)-3H-isoindol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1<I>H</I>-benzimidazol-2-yl)-2-pyridin-2-yl-3<I>H</I>-isoindol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-2-pyridin-2-yl-3H-isoindol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-2-pyridin-2-yl-3H-isoindol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-2-(2-pyridyl)isoindolin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H14N4O/c25-20-14-8-2-1-7-13(14)18(24(20)17-11-5-6-12-21-17)19-22-15-9-3-4-10-16(15)23-19/h1-12,18H,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFQHGAJDAZMKGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.11676108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H14N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(N(C2=O)C3=CC=CC=N3)C4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(N(C2=O)C3=CC=CC=N3)C4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.11676108 25 1 0 1 0 0 0 0 1 -1