8256885 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 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 27 27 28 28 29 30 30 30 24 12 13 26 30 9 12 32 8 10 8 11 13 12 10 16 17 14 31 15 18 19 22 23 20 33 21 34 24 35 25 36 21 37 38 27 39 28 40 26 26 41 29 42 29 43 44 45 46 47 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 7 8 13 11 14 31 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 45 46 47 4.666 6.3981 7.2641 2.934 4.666 4.666 6.3981 5.5321 3.8 3.8 6.3981 5.5321 7.2641 5.5321 8.1301 2.9061 2.9061 5.5321 4.666 2 2 8.9962 8.1301 4.666 3.8 3.8 9.8622 8.9962 9.8622 2.934 6.935 4.666 2.9132 2.9132 6.069 4.666 1.4643 1.4643 8.9962 7.5932 3.2631 10.3991 8.9962 10.3991 3.554 2.934 2.314 3.31 -2.69 -2.19 2.31 -2.69 -0.69 -0.69 -1.19 -2.19 -1.19 0.31 -2.19 -1.19 0.81 -0.69 -2.7247 -0.6553 1.81 0.31 -2.2108 -1.1692 -1.19 0.31 2.31 0.81 1.81 -0.69 0.81 0.31 3.31 0.62 -3.31 -3.3446 -0.0354 2.12 -0.31 -2.5229 -0.8571 -1.81 0.62 0.5 -1 1.43 0.62 3.31 3.93 3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 9 10 14 14 15 15 16 17 18 19 20 22 23 24 25 27 28 9 12 8 10 12 10 16 17 18 19 22 23 20 21 24 25 21 27 28 26 26 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 713 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000000000000000000000000000000000000003060C1000000000000815000001F00100000000C0C81980A32C682C00400A803A5725400820800252200088801267CD80C6632C4B59B94312864D411C8E9879DC8808E20000000000000204000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(<I>E</I>)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-1-(3-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-3-phenyl-prop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H17FN2O3/c1-30-21-12-11-15(14-18(21)25)13-17(23(28)16-7-3-2-4-8-16)22-24(29)27-20-10-6-5-9-19(20)26-22/h2-14H,1H3,(H,27,29)/b17-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RJDQHIKVKHGBCL-GHRIWEEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.12232057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H17FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.12232057 30 0 0 0 1 1 0 0 1 -1