53383516 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 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 29 29 30 30 31 31 32 33 33 34 12 24 34 7 11 12 9 15 40 9 16 14 17 8 9 35 10 36 37 13 38 39 14 18 17 21 22 19 16 20 23 24 25 41 26 42 27 43 29 44 30 45 28 46 31 26 47 48 28 49 50 32 51 32 52 33 53 54 34 55 56 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 7 3 8 9 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 7.1962 7.3007 5.4641 6.4332 7.2379 5.4641 5.4641 4.5981 6.3301 4.5981 4.5981 6.3301 3.732 4.5981 7.405 7.905 6.3301 3.7041 3.7041 7.905 2.866 3.732 8.905 7.1962 2.7981 2.7981 8.905 9.405 2 2.866 8.1097 2 8.7788 8.2788 4.9272 4.386 3.9875 4.8101 5.2087 5.9717 3.7113 3.7113 7.595 2.866 4.269 9.215 2.2623 2.2623 9.215 10.025 1.4631 2.866 8.2386 1.4631 9.3954 8.531 0.6488 3.6433 0.6488 -1.8399 -0.4461 2.6488 -0.3512 -0.8512 -0.8512 -1.8512 1.1488 1.1488 -2.3512 2.1488 -2.0491 -1.1831 2.1488 0.6141 2.6834 -2.9152 -1.8512 -3.3512 -1.1831 2.6488 1.128 2.1696 -2.9152 -2.0491 -2.3512 -3.8512 2.242 -3.3512 2.9852 3.8512 -0.0412 -0.2686 -0.9589 -2.4338 -1.7436 -2.254 -0.0058 3.3034 -3.4521 -1.2312 -3.6612 -0.6462 0.8159 2.4817 -3.4521 -2.0491 -2.0412 -4.4712 1.6356 -3.6612 2.9204 4.4176 8 8 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 8 8 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 13 14 15 15 16 18 19 20 21 22 23 24 25 27 29 30 31 33 24 34 11 12 9 15 9 16 14 17 8 14 18 17 21 22 19 16 20 23 25 26 27 29 30 28 31 26 28 32 32 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001624000003060C100000000005881FC00001E00100000000C2CE19F0631D4B7C99440A803AF72F40482882DA532A00999213E7CD88C6EBECCBD9B963928EEF613C8E9A798C8800E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-3-phenyl-propyl]-3-(2-furyl)quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(2-furanyl)-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1<I>H</I>-benzimidazol-2-yl)-3-phenylpropyl]-3-(furan-2-yl)quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(furan-2-yl)quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-3-phenyl-propyl]-3-(furan-2-yl)quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-3-phenyl-propyl]-3-(2-furyl)quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H22N4O2/c33-28-26(25-15-8-18-34-25)29-22-13-6-7-14-23(22)32(28)24(17-16-19-9-2-1-3-10-19)27-30-20-11-4-5-12-21(20)31-27/h1-15,18,24H,16-17H2,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJUVNEIKCHYRNS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.17427596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H22N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC(C2=NC3=CC=CC=C3N2)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC(C2=NC3=CC=CC=C3N2)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.17427596 34 1 0 1 0 0 0 0 1 -1