6875023 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 9 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 16 16 17 18 18 19 19 20 21 21 21 22 23 23 24 24 25 25 26 26 27 14 20 15 9 10 6 15 34 22 8 9 12 11 15 13 11 14 28 16 29 17 30 18 17 31 32 19 33 20 35 36 22 23 24 37 25 38 26 39 27 40 27 41 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 6 -1 5 22 21 37 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 6.3981 7.3116 3.8 4.666 5.5321 5.5321 3.8 4.666 3.8 5.5321 5.5321 2.9061 2.9061 6.3981 4.666 2 2 6.5026 7.4808 7.9808 6.3981 6.3981 7.2641 5.5321 7.2641 5.5321 6.3981 6.069 2.9132 2.9132 1.4643 1.4643 6.0419 6.069 7.7329 8.5974 6.935 7.801 4.9951 7.801 4.9951 5.1012 -3.492 -0.3988 -3.8988 -0.3988 0.6012 -2.3988 -1.8988 -3.3988 -3.3988 -2.3988 -1.8641 -3.9334 -3.8988 -0.8988 -2.378 -3.4196 -4.8933 -5.1012 -4.2352 2.1012 1.1012 2.6012 2.6012 3.6012 3.6012 4.1012 -2.0888 -1.2442 -4.5534 -2.0659 -3.7317 -5.3082 -0.7088 -5.6676 -4.1704 0.7912 2.2912 2.2912 3.9112 3.9112 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 7 7 7 8 9 10 12 13 14 16 18 19 21 21 23 24 25 26 14 20 9 10 8 9 12 11 13 11 16 17 18 17 19 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B31000000000000000000000000000001200000003C6080000000000000B1FC00001F00180000000C0CE19E0E30C4F26A1440A803BD73D4049288202722201A9821B66CD80E26F2C4B5BB873928E4C811D8E9879CDFF3FE80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methyleneamino]-2-(2-furyl)quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-furanyl)-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorobenzylidene)amino]-2-(2-furyl)cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H14FN3O2/c22-15-9-7-14(8-10-15)13-23-25-21(26)17-12-19(20-6-3-11-27-20)24-18-5-2-1-4-16(17)18/h1-13H,(H,25,26)/b23-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFAKOGFXPBSUBF-YDZHTSKRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.10700486 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H14FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CO3)C(=O)NN=CC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CO3)C(=O)N/N=C/C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.10700486 27 0 0 0 1 1 0 0 1 -1