53299662 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 8 7 7 7 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 2 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 16 16 17 18 18 18 19 20 20 21 22 22 23 23 24 24 25 15 3 8 13 5 35 5 13 14 16 15 17 9 10 26 11 27 28 12 29 30 12 31 32 33 34 14 15 17 19 21 19 20 22 36 21 23 37 24 38 25 39 25 40 41 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 13 2 4 14 15 6 2 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 7.8287 9.1113 9.7775 8.2968 9.2742 6.426 6.426 9.7833 10.7774 9.5792 11.1876 10.4471 8.1962 7.3321 7.3321 5.5321 5.5321 3.8 4.666 3.8 4.666 2.9061 2.9061 2 2 9.185 11.3663 10.6461 8.9888 9.3292 11.554 11.7234 10.0846 10.9094 10.3944 4.666 4.666 2.9132 2.9132 1.4643 1.4643 -1.7065 0.3032 1.0489 1.7013 1.913 0.7169 -1.3524 -0.4374 -0.329 -1.4163 -1.241 -1.913 0.7064 0.2031 -0.8386 0.1822 -0.8178 0.1822 0.6822 -0.8178 -1.3178 0.7169 -1.3524 0.2031 -0.8386 -0.6002 -0.1352 0.2769 -1.227 -1.9837 -1.7412 -0.9289 -2.416 -2.3261 0.9865 1.3022 -1.9378 1.3369 -1.9724 0.5151 -1.1506 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 18 18 20 20 22 23 24 17 19 21 19 20 22 21 23 24 25 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000182000000204080000000000000800000001E00180000000C28C18004010002020000AA03257254008000002000001C2800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)-3-benzo[g]quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-(1-cyclopentyl-2<I>H</I>-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-cyclopentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N6O/c25-18-16(17-21-22-23-24(17)13-7-3-4-8-13)19-14-9-11-5-1-2-6-12(11)10-15(14)20-18/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,21,23)/b17-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTFOWJUAEDMXTR-WUKNDPDISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.13855916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.13855916 25 0 0 0 1 1 0 0 1 -1