67946261 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 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 6 6 1 1 1 1 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 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 25 26 27 10 6 9 31 14 19 22 22 23 26 27 7 10 28 8 11 9 13 29 30 12 15 32 17 18 16 33 20 21 16 34 35 20 36 21 37 23 24 38 39 25 26 27 40 41 42 43 44 45 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 6 2 7 10 28 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 4.3211 5.2619 8.903 10.503 10.4892 4.6783 3.732 3.732 4.6783 4.9889 2.866 5.9674 2.866 7.9244 2 2 6.6353 6.2781 9.3081 7.6138 7.2566 9.64 10.3022 8.9045 9.532 10.8928 9.4951 5.2908 4.4272 5.2156 5.8819 2.866 2.866 1.4631 1.4631 6.4427 5.864 8.0279 7.4492 8.2881 8.9156 9.4651 10.1484 11.5092 9.2449 0.3946 -2.1049 0.4752 0.3014 2.997 -1.3002 -1.6049 -2.6049 -2.9096 -0.3497 -1.1049 -0.1434 -3.1049 0.269 -1.6049 -2.6049 -0.8878 0.8071 1.383 -0.6815 1.0133 -0.1919 1.275 2.2979 -1.186 2.082 3.1049 -1.204 -3.4766 -3.2189 -2.1049 -0.4849 -3.7249 -1.2949 -2.9149 -1.4771 1.2685 -1.143 1.6026 2.3649 -1.1191 -1.8024 -1.253 2.0151 3.6722 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 8 11 12 12 13 14 14 15 17 18 19 19 23 24 19 22 22 23 26 27 10 8 11 13 15 17 18 16 20 21 16 20 21 23 24 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 546 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000162C000003C608000000000005801FC00001E00100000000C2CC19F043FD0B7CC1000A803B677640082802D3512A009D8A1B874D88868F2C0DDF1942508688002C8C9A71889C09E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydro-1H-isoindol-1-yl-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydro-1<I>H</I>-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N4O/c1-14-25-19-13-23-11-10-20(19)26(14)17-8-6-15(7-9-17)22(27)21-18-5-3-2-4-16(18)12-24-21/h2-11,13,21,24H,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWWLSJCIDCTVPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.14806121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.14806121 27 1 0 1 0 0 0 0 1 -1