53383321 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 55 56 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 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 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 28 28 29 29 29 30 30 30 31 32 32 33 33 34 11 12 22 34 8 9 12 11 16 36 13 14 25 26 10 11 35 13 15 17 18 14 19 22 23 37 20 21 25 38 26 39 24 40 27 29 28 30 32 24 41 42 45 46 31 43 31 44 47 48 49 50 51 52 53 33 54 34 55 56 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 4 10 11 35 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 55 56 3.732 7.1962 7.3007 5.4641 4.5981 5.4641 8.0622 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 3.7041 3.732 7.1962 6.3301 3.7041 2.866 3.732 7.1962 2.7981 2.7981 8.0622 7.1962 2 2.866 2.866 4.5981 2 8.1097 8.7788 8.2788 4.9272 5.135 3.7113 7.1962 5.7932 3.7113 2.2623 2.2623 1.4631 2.866 8.5991 7.1962 3.486 2.866 2.246 4.2881 5.135 4.9081 1.4631 8.2386 9.3954 8.531 -0.3512 0.6488 3.6433 0.6488 -1.8512 2.6488 -1.8512 -0.3512 1.1488 -0.8512 -0.8512 1.1488 2.1488 2.1488 0.6141 -2.3512 -0.3512 -1.8512 2.6834 -1.8512 -3.3512 2.6488 1.128 2.1696 -0.8512 -2.3512 -2.3512 -3.8512 -0.8512 -3.8512 -3.3512 2.242 2.9852 3.8512 -0.0412 -2.1612 -0.0058 0.2688 -2.1612 3.3034 0.8159 2.4817 -2.0412 -4.4712 -0.5412 -2.9712 -0.8512 -0.2312 -0.8512 -4.3882 -4.1612 -3.3143 -3.6612 1.6356 2.9204 4.4176 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 8 9 9 10 10 12 13 15 16 16 17 18 19 20 21 22 23 27 28 32 33 22 34 9 12 13 14 25 26 11 13 15 17 18 14 19 23 20 21 25 26 24 27 28 32 24 31 31 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 770 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 00000371E07BB0000000000000000000000000000001200000003C608100000000000081F400001E00100000000C2CE19A063EC493C81440A803BD77D40482882035222008D821BE7CD80C66FECCB5BB963928E6F611C8E98798C9400E00000200000200200000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-(4-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-pyridin-4-ylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-pyridin-4-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-pyridin-4-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-2-pyridin-4-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(4-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H22N4O3/c1-17-7-5-8-18(2)23(17)30-26(32)25(19-12-14-28-15-13-19)31-21-10-4-3-9-20(21)29-24(27(31)33)22-11-6-16-34-22/h3-16,25H,1-2H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJPRSIGHIYAOGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.16919058 34 1 0 1 0 0 0 0 1 -1