53383504 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 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 31 32 32 33 12 8 10 12 9 14 35 9 16 13 15 11 28 31 33 9 11 34 13 17 18 15 19 16 21 20 22 23 36 25 37 24 38 30 31 26 39 27 40 24 41 42 29 43 27 44 45 29 46 47 32 48 49 33 50 51 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 8 2 9 11 34 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 6.3981 4.666 5.6351 6.4398 4.666 2.934 7.2641 4.666 5.5321 3.8 3.8 5.5321 3.8 6.6069 5.5321 7.1069 2.9061 3.8 2.9061 6.3981 7.1069 8.1069 2 2 2.934 8.1069 8.6069 2.068 2.068 7.2641 6.3981 8.1301 8.1301 5.203 5.1736 2.9132 4.3369 2.9132 6.7969 8.4169 1.4643 1.4643 2.934 8.4169 9.2269 1.531 1.531 7.2641 5.8612 8.6671 8.6671 0.032 0.032 -2.4568 -1.0629 2.032 -0.968 3.532 -0.968 -1.468 0.532 -1.468 0.532 1.532 -2.666 1.532 -1.7999 -0.0027 -2.468 2.0666 2.032 -3.532 -1.7999 0.5112 1.5528 -2.968 -3.532 -2.666 -1.468 -2.468 1.532 3.032 2.032 3.032 -0.658 -2.8708 -0.6226 -2.778 2.6866 -4.0689 -1.263 0.1991 1.8649 -3.588 -4.0689 -2.666 -1.158 -2.778 0.912 3.342 1.722 3.342 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 10 10 11 12 13 14 14 16 17 18 19 20 20 21 22 23 25 26 28 30 32 10 12 9 14 9 16 13 15 11 28 31 33 11 13 17 18 15 19 16 21 22 23 25 24 30 31 26 27 24 29 27 29 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 742 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C788102000000005881FE00001E00100000000C28C19F043DD0B7C99000A8033777740082802DB112A009D9213874988868F2C0DD91942008689602C8C8271C88000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(3-pyridyl)quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1H-benzimidazol-2-yl(2-pyridinyl)methyl]-3-(3-pyridinyl)-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1<I>H</I>-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyridin-3-ylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyridin-3-ylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyridin-3-yl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(3-pyridyl)quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H18N6O/c33-26-23(17-8-7-14-27-16-17)29-20-11-3-4-13-22(20)32(26)24(21-12-5-6-15-28-21)25-30-18-9-1-2-10-19(18)31-25/h1-16,24H,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XIQWOOBWCMRUPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.15420922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H18N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C6=CN=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C6=CN=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.15420922 33 1 0 1 0 0 0 0 1 -1