16425001 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 17 17 18 18 18 19 19 20 20 22 23 24 25 25 26 26 28 28 29 29 30 30 31 22 28 23 28 21 27 6 12 17 13 32 12 16 16 27 21 27 41 11 12 13 14 15 18 16 21 19 20 25 26 33 34 35 22 36 24 37 23 24 38 29 39 30 40 42 43 31 44 31 45 46 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 41 42 43 44 45 46 7.1332 5.7393 3.7817 2 7.3424 7.926 5.5301 3.7702 2.8641 6.3961 5.5301 6.3961 7.3424 4.6641 5.5301 4.6641 7.653 7.653 6.3961 4.6641 3.7702 6.3961 5.5301 4.6641 6.9852 8.6315 2.8641 6.728 7.2958 8.9422 8.2744 8.546 8.2424 7.8456 7.0637 6.9331 4.1272 4.1272 6.3785 9.0456 2.3284 7.3176 6.5993 6.8818 9.5489 8.467 3.4578 4.2625 1.3253 -1.7334 -1.514 -0.7093 -1.7093 -1.744 -0.1885 -0.2093 0.2907 -1.2093 0.0954 -0.2093 1.2907 -1.2093 -2.4645 1.046 1.7907 1.7907 0.3254 2.7907 3.2907 2.7907 -3.2088 -2.6708 -1.2301 4.3656 -4.1594 -3.6213 -4.3656 -0.7093 0.8534 1.6353 1.2386 1.4807 1.4807 3.1007 -3.081 -2.2093 0.1236 4.5573 4.9721 -4.6208 -3.7491 -4.9549 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 9 9 10 10 10 11 14 14 15 15 17 17 19 20 22 23 25 26 29 30 6 12 13 12 16 16 27 21 27 11 12 13 14 16 21 19 20 25 26 22 24 23 24 29 30 31 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 974 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB800000000000000000000000000000122000000306081000000000048814000001E00180000000C0C81980333CE82E20400A80227727400820C0121220019A80126ECD89D262AC4F99BA4302A64D533CEE90790C0B00E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.0<SUP>3,7</SUP>]trideca-1(13),2,6,8-tetraene-10,12-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H15N5O4/c1-11-16-17(12-7-8-14-15(9-12)31-10-30-14)18-19(24-22(29)25-21(18)28)23-20(16)27(26-11)13-5-3-2-4-6-13/h2-9,26H,10H2,1H3,(H,25,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUYNOVOUYVBJCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.11240398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H15N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.11240398 31 0 0 0 0 0 0 0 1 -1