53383347 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 47 48 49 50 51 52 53 54 8 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 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 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 30 30 31 10 16 23 31 9 12 16 8 10 34 17 18 32 13 14 15 10 11 33 19 20 17 21 35 36 37 38 39 40 41 42 43 18 22 23 24 44 25 45 26 46 27 47 29 28 48 28 49 27 50 51 32 30 52 31 53 54 2 2 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 9 4 10 11 33 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 46 47 48 49 50 51 52 53 54 2.934 6.3981 6.5026 4.666 3.8 4.666 8.9962 2.934 4.666 3.8 5.5321 3.8 2.068 3.434 2.434 5.5321 3.8 5.5321 6.3981 5.5321 2.9061 2.9061 6.3981 7.2641 6.3981 2 2 7.2641 7.3116 7.9808 7.4808 8.1301 4.1291 4.3369 1.758 1.531 2.378 2.897 3.744 3.9709 2.9709 2.124 1.897 6.3981 4.9951 2.9132 2.9132 7.801 6.3981 1.4643 1.4643 7.4405 8.5974 7.7329 -0.6682 0.3318 3.3263 0.3318 -2.1682 2.3318 -3.1682 -2.6682 -0.6682 -1.1682 -1.1682 0.8318 -3.1682 -3.5342 -1.8022 0.8318 1.8318 1.8318 -0.6682 -2.1682 0.2971 2.3665 2.3318 -1.1682 -2.6682 0.811 1.8526 -2.1682 1.9251 2.6682 3.5342 -2.6682 -0.3582 -2.4782 -2.6313 -3.4782 -3.7051 -3.8442 -4.0712 -3.2242 -1.4922 -1.2652 -2.1122 -0.0482 -2.4782 -0.3228 2.9864 -0.8582 -3.2882 0.4989 2.1647 1.3186 2.6034 4.1006 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 9 11 11 12 12 16 17 19 20 21 22 23 24 25 26 29 30 23 31 12 16 17 18 10 19 20 17 21 18 22 24 25 26 27 29 28 28 27 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 800 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000012000000030608000000000000081D000001E00100000000CACE1980632C483C00440B807AD72D404A20800252200088801AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-<I>tert</I>-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22N4O3/c1-25(2,3)28-23(30)22(17-12-10-16(15-26)11-13-17)29-19-8-5-4-7-18(19)27-21(24(29)31)20-9-6-14-32-20/h4-14,22H,1-3H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVDGEVCIHZGGCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16919058 32 1 0 1 0 0 0 0 1 -1