53299652 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 8 7 7 7 7 7 7 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 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 12 13 13 14 15 17 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 16 3 8 14 5 36 5 14 15 17 16 18 9 10 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 15 16 18 19 22 20 37 21 23 22 24 38 39 40 41 42 43 44 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 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 14 2 4 15 6 16 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 7.2622 7.3667 8.3448 8.1757 8.8448 5.5301 5.5301 6.6236 5.6725 6.8315 4.9294 6.0883 5.1373 7.2622 6.3961 6.3961 4.6641 4.6641 3.7702 2.8641 2.8641 3.7702 2 2 7.2132 5.9636 5.1839 7.16 7.4063 4.6008 4.3545 5.7973 6.5769 4.5176 5.051 8.597 3.7773 3.7773 1.6879 1.4643 2.3121 2.3121 1.4643 1.6879 2.6381 -0.3564 -0.5643 1.0449 0.3017 0.6381 2.6381 -1.0255 -0.7165 -2.0037 -1.3856 -2.6728 -2.3638 0.6381 1.1381 2.1381 1.1381 2.1381 0.6035 1.1173 2.159 2.6728 0.614 2.6623 -1.2171 -0.1691 -0.3348 -2.5295 -1.7714 -0.8598 -1.6179 -3.2202 -3.0545 -2.3854 -2.9778 -1.1307 -0.0165 3.2928 1.1497 0.3019 0.0782 3.198 2.9744 2.1266 8 8 8 8 8 8 17 17 18 19 20 21 18 19 22 20 21 22 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 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 00000371E07BA000000000000000000000000000000100000000304080000000000000800000001E00180000000C28C18004030002020000AA0325725400800000200000142800B800588840020081000400000080020880431000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-3-(1-cyclohexyl-2<I>H</I>-tetrazol-5-ylidene)-6,7-dimethylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(1-cyclohexyl-2H-1,2,3,4-tetrazol-5-ylidene)-6,7-dimethyl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N6O/c1-10-8-13-14(9-11(10)2)19-17(24)15(18-13)16-20-21-22-23(16)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3,(H,20,22)/b16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKIYJOBYWBWDQT-NXVVXOECSA-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 2021.05.07 324.16985928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=C3N=NNN3C4CCCCC4)C(=O)N=C2C=C1C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=N/C(=C\3/N=NNN3C4CCCCC4)/C(=O)N=C2C=C1C 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 2021.05.07 324.16985928 24 0 0 0 1 1 0 0 1 -1