59847495 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 8 8 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 12 7 16 17 9 12 25 6 7 12 9 11 8 10 14 13 11 15 20 21 18 26 19 27 28 29 30 31 32 33 19 34 35 22 36 23 37 24 38 24 39 40 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.666 6.7889 4.666 7.0619 5.5321 5.5321 4.666 3.8 6.4783 3.8 4.666 6.4783 6.7889 2.9061 2.9061 3.8 5.5321 2 2 7.7674 6.1211 8.0781 6.4318 7.4103 7.6819 2.9132 2.9132 3.49 3.2631 4.11 5.2221 6.069 5.8421 1.4643 1.4643 8.1815 5.5144 8.6848 6.0177 7.6029 1.4218 -2.3334 -2.5782 -0.5781 -1.0782 -0.0781 -1.5782 -1.0782 0.2266 -0.0781 0.4219 -1.3829 1.1771 -1.6128 0.4565 -3.0782 -3.0782 -1.099 -0.0573 1.3833 1.9214 2.3338 2.8719 3.0782 -0.5781 -2.2328 1.0765 -2.5412 -3.3882 -3.6151 -3.6151 -3.3882 -2.5412 -1.411 0.2547 0.9219 1.7936 2.4617 3.3334 3.6675 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 13 14 15 18 20 21 22 23 10 14 15 20 21 18 19 19 22 23 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 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 00000371E07B3000000000000000000000000000000100000000306080000000000040814000001E00100000000C0C819804320083C000008802A55250008200002400000888010804C80820328095118421086084008889C71D88C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2<I>H</I>-benzo[f]isoindole-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(dimethylamino)-3-phenyl-2H-benz[f]isoindole-1,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N2O2/c1-22(2)18-13-10-6-7-11-14(13)19(23)15-16(18)20(24)21-17(15)12-8-4-3-5-9-12/h3-11H,1-2H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTLMRZNLWRDRHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=C2C(=C(NC2=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C41 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=C2C(=C(NC2=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C41 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.121177757 24 0 0 0 0 0 0 0 1 -1