53377416 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 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 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 6 7 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 12 7 9 26 10 12 31 8 11 23 25 7 8 13 14 12 15 27 28 11 18 19 16 29 17 30 22 23 17 32 33 20 34 21 35 21 36 37 24 38 39 25 40 41 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 5.5321 4.666 4.666 3.8 6.3981 6.3981 5.5321 5.5321 3.8 3.8 5.5321 7.2641 7.2641 4.666 8.1301 8.1301 2.9061 2.9061 2 2 3.8 4.666 2.934 2.934 4.9951 6.1426 5.7441 7.2641 7.2641 4.666 8.6671 8.6671 2.9132 2.9132 1.4643 1.4643 3.8 5.203 2.397 2.397 -2.94 0.56 -2.94 -0.94 3.56 -0.94 0.06 -1.44 1.56 -2.44 -1.44 -2.44 -1.44 0.56 2.06 -0.94 0.06 -2.9747 -0.9053 -2.4608 -1.4192 1.56 3.06 2.06 3.06 0.25 1.4523 2.1426 -2.06 1.18 -3.56 -1.25 0.37 -3.5946 -0.2854 -2.7729 -1.1071 0.94 3.37 1.75 3.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 8 10 10 11 13 14 15 15 16 18 19 20 22 24 10 12 8 11 23 25 7 13 14 12 11 18 19 16 17 22 23 17 20 21 21 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 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 2 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 00000371E07BA0000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19A043CC092C81000A8033577540082802031022008D8A13874980860F2C0D591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3-pyridinylmethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(pyridin-3-ylmethylamino)phenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(pyridin-3-ylmethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(pyridin-3-ylmethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N4O/c25-20-19(23-17-9-3-4-10-18(17)24-20)15-7-1-2-8-16(15)22-13-14-6-5-11-21-12-14/h1-12,22H,13H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHELRCJJZFGOPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13241115 25 0 0 0 0 0 0 0 1 -1