69366617 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 8 7 7 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 15 16 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 25 25 14 24 16 25 7 11 12 7 8 27 11 20 13 20 10 26 9 14 11 13 15 28 29 18 19 17 16 30 31 32 17 33 21 34 22 35 36 23 37 23 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 7 3 4 10 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 40 41 42 43 44 45 2.8718 2.856 6.374 4.6419 7.2334 6.4011 5.508 4.6419 5.508 5.508 6.374 7.24 5.524 3.7319 4.6419 3.7239 4.626 7.24 8.106 7.2469 8.106 8.9721 8.9721 2 2.8521 6.0449 4.105 6.1185 5.72 4.9519 4.105 4.3319 4.6284 6.7031 8.106 7.7898 8.106 9.509 9.509 1.6962 1.4595 2.3038 2.2321 2.8497 3.4721 0.0257 -2.0226 1.0226 1.0226 -0.4722 -1.9817 1.5226 0.0225 -0.4775 2.5226 0.0225 1.5226 -1.519 -0.4843 3.0226 -1.5259 -2.0467 2.5226 1.0226 -1.4638 3.0226 1.5226 2.5226 -0.4643 -3.0226 1.8326 1.3325 2.4149 3.1052 3.5595 3.3326 2.4856 -2.6667 2.8326 0.4025 -1.7632 3.6426 1.2126 2.8326 0.0762 -0.768 -1.0048 -3.0202 -3.6425 -3.0249 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 9 9 12 12 13 14 16 18 19 21 22 11 20 13 20 10 9 14 11 13 18 19 17 16 17 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0637F6F7C81400A003266364008288293122A009D8A03FEC988F2E62C4F9DB85342A6ED01BDAE827B0D0130E2040010204025000408002040804A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N4O2/c1-4-15-22-17-16-13(10-14(24-2)18(17)25-3)20-11-21-19(16)23(15)12-8-6-5-7-9-12/h5-11,15,22H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTPVPHAWUZEBGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.15862589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.15862589 25 1 0 1 0 0 0 0 1 -1