163844 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 7 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 17 17 18 18 19 19 20 20 21 21 23 23 23 15 22 23 4 13 34 15 17 12 16 7 12 13 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 14 15 16 35 18 19 20 36 21 37 22 38 22 39 40 41 42 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 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 7.5982 8.2145 5.2258 6.2145 5.0166 4.1506 3.3797 2.4244 2 2.4244 3.3797 4.1506 5.0166 5.8826 6.6196 5.8826 6.7145 7.7145 6.2145 8.2145 6.7145 7.7145 9.2145 3.1079 3.8622 1.8196 2.4224 1.5151 1.5151 2.4224 1.8196 3.8622 3.1079 4.8118 6.4196 8.0245 5.5945 8.8345 6.4045 9.2145 9.8345 9.2145 1.2554 -3.3227 0.2445 0.1414 3.2163 1.7163 1.11 1.3321 2.2163 3.1006 3.3227 2.7163 1.2163 1.7163 1.0492 2.7163 -0.7246 -0.7246 -1.5906 -1.5906 -2.4566 -2.4566 -3.3227 0.5527 0.7206 1.1955 0.7121 2.6027 1.83 3.7206 3.2372 3.712 3.8799 -0.217 3.0263 -0.1876 -1.5906 -1.5906 -2.9936 -3.9427 -3.3227 -2.7027 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 6 13 14 14 17 17 18 19 20 21 4 13 15 12 16 12 13 14 15 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C400000060000005801C000001E00180000000C0CC19E063EC6926A1400A80335775400828C203522201AF8213E6CD80C267AC4F5DB8435A864C411C8E9C7B8C9C09E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.0<SUP>2,6</SUP>]tetradeca-1,6,8-trien-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UBLXQFIFWUEVGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.147726857 23 0 0 0 0 0 0 0 1 -1