68736996 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 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 9 9 10 27 11 24 5 6 7 8 9 10 11 12 13 14 15 26 16 17 28 18 29 19 30 20 31 23 32 21 33 21 34 22 35 22 36 37 38 25 39 25 40 41 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 3.732 5.4641 7.1962 5.4641 4.5981 6.3301 5.4641 3.732 4.5981 6.3301 7.1962 6.3301 4.5981 3.732 2.866 8.0622 6.3301 4.5981 2.866 2 5.4641 2 8.9282 8.0622 8.9282 6.8671 5.4641 6.8671 4.0611 4.269 2.866 8.0622 6.8671 4.0611 2.866 1.4631 5.4641 1.4631 9.4651 8.0622 9.4651 -2.19 -2.19 0.81 -0.19 -0.69 -0.69 0.81 -0.19 -1.69 -1.69 -0.19 1.31 1.31 0.81 -0.69 -0.69 2.31 2.31 1.31 -0.19 2.81 0.81 -0.19 1.31 0.81 -2 -2.81 1 1 1.12 -1.31 -1.31 2.62 2.62 1.93 -0.5 3.43 1.12 -0.5 1.93 1.12 8 8 8 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 6 7 7 8 8 11 12 13 14 15 16 17 18 19 20 23 24 9 10 11 24 5 6 9 10 12 13 14 15 16 17 18 19 20 23 21 21 22 22 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C608100000000000001D000001E00100000000C08C19E043C8092C81000A8033577540082802031022008D8A13864D80820F2C09591842008608200C8C9071888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-(2-pyridyl)-1H-pyridin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-(2-pyridinyl)-1H-pyridin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-pyridin-2-yl-1<I>H</I>-pyridin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-pyridin-2-yl-1H-pyridin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-pyridin-2-yl-1H-pyridin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diphenyl-5-(2-pyridyl)-2-pyridone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H16N2O/c25-22-21(17-11-5-2-6-12-17)20(16-9-3-1-4-10-16)18(15-24-22)19-13-7-8-14-23-19/h1-15H,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LKYNWNLDCKZAGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.126263138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H16N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=C(C(=O)NC=C2C3=CC=CC=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=C(C(=O)NC=C2C3=CC=CC=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.126263138 25 0 0 0 0 0 0 0 1 -1