2927361 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 8 8 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 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 14 16 4 8 14 6 9 10 6 7 11 12 24 25 8 15 13 26 27 28 29 30 31 19 20 32 33 34 16 17 16 18 35 18 36 37 21 38 22 39 23 40 23 41 42 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 6 7 11 12 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 4.8714 2.7696 4.666 5.5321 4.666 5.5321 3.8 3.8 6.0321 6.5321 5.166 4.166 2.9061 4.3009 2.9061 3.3073 2 2 6.166 4.666 6.666 5.166 6.166 5.7441 6.1426 6.569 6.3421 5.4951 6.5321 7.1521 6.5321 3.6291 3.856 4.703 2.9132 1.4643 1.4643 6.476 4.046 7.286 4.856 6.476 3.1511 3.1925 1.4055 0.9055 -0.5945 -0.0945 -0.0945 0.9055 1.7716 0.9055 -1.4605 -1.4605 1.4402 2.3299 -0.6291 2.3494 0.9264 -0.1153 -1.4605 -2.3265 -2.3265 -3.1925 -3.1925 -0.6771 0.0132 1.4616 2.3085 2.0816 0.2855 0.9055 1.5255 -1.1505 -1.9974 -1.7705 -1.2491 1.2384 -0.4273 -0.9235 -2.3265 -2.3265 -3.7295 -3.7295 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 11 11 13 15 17 19 20 21 22 12 8 15 13 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003C6080000000000058B14000001E00000000000E8C81980032C0830000008802A55250008200002500000888018044C808203AC095B1842188608400C8C9C71C88C08F80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-4(12),5,7-triene-2,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19NO2/c1-19(2)12-20(3,13-8-5-4-6-9-13)15-11-7-10-14-16(15)21(19)18(23)17(14)22/h4-11H,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DHDFJDUZCZOELC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(C2=CC=CC3=C2N1C(=O)C3=O)(C)C4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(C2=CC=CC3=C2N1C(=O)C3=O)(C)C4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.141578849 23 1 0 1 0 0 0 0 1 -1