53300349 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 28 28 29 29 30 25 26 12 14 9 11 14 12 13 32 10 15 33 10 16 10 12 31 13 17 18 19 16 22 23 20 34 21 35 25 26 21 36 37 24 38 27 39 27 40 28 29 41 30 42 30 43 44 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 9 5 10 12 31 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 5.9517 2.6964 6.3981 5.5321 4.666 4.666 7.3059 6.5011 5.5321 6.3981 3.8 5.5321 3.8 4.666 7.973 7.473 2.9061 2.9061 4.324 2 2 8.973 7.973 9.473 4.9668 3.3391 8.973 4.6248 2.9971 3.6399 6.069 4.666 7.4337 2.9132 2.9132 1.4643 1.4643 9.283 7.663 10.093 9.283 5.0233 2.3865 3.4279 -1.9325 -0.7478 2.5995 -0.9005 0.5995 2.5995 1.0046 -0.3892 1.0995 0.5995 1.0995 2.0995 2.0995 -0.4005 0.2676 -0.5984 0.5649 2.6342 -1.3402 1.0787 2.1204 0.2676 -1.4644 -0.5984 -2.1062 -1.5137 -1.4644 -3.0459 -2.4534 -3.2195 1.4095 3.2195 1.6113 -0.0551 3.2542 0.7667 2.4324 0.8046 -2.0014 -0.5984 -2.0014 -3.5208 -2.5611 -3.8021 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 11 11 13 15 15 16 17 18 19 19 20 22 23 24 25 26 28 29 10 15 10 16 10 13 17 18 16 22 23 20 21 25 26 21 24 27 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 670 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB1800000000000000000000000000001600000003C60C1000000000058B1F400001F00100000000C28C19F0C31D0B7C99000A8032772740082802DA512A0099921B874D88868BAC0DDB1942108689602C8C9271888008E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihydroquinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-4-[(2,6-difluorophenyl)-oxomethyl]-1,3-dihydroquinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1<I>H</I>-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihydroquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihydroquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-4-[2,6-bis(fluoranyl)phenyl]carbonyl-1,3-dihydroquinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihydroquinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H14F2N4O2/c23-12-6-5-7-13(24)18(12)22(30)28-17-11-4-3-10-16(17)27-21(29)19(28)20-25-14-8-1-2-9-15(14)26-20/h1-11,19H,(H,25,26)(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQGKRBZQCNTSRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.10848203 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H14F2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C3C(=O)NC4=CC=CC=C4N3C(=O)C5=C(C=CC=C5F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C3C(=O)NC4=CC=CC=C4N3C(=O)C5=C(C=CC=C5F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.10848203 30 1 0 1 0 0 0 0 1 -1