44447403 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 8 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 22 23 24 9 7 9 25 23 24 5 6 10 8 9 7 12 13 11 14 18 19 17 20 15 26 16 27 21 28 16 29 30 22 31 23 32 24 33 34 35 36 22 37 38 39 40 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 6.3981 4.666 4.666 4.666 5.5321 3.8 3.8 6.3981 5.5321 4.666 7.2641 2.9061 2.9061 6.3981 2 2 8.1301 3.8 5.5321 7.2641 7.2641 8.1301 3.8 5.5321 4.666 2.9132 2.9132 5.8612 1.4643 1.4643 8.6671 3.2631 6.069 6.6441 7.2641 7.8841 7.2641 8.6671 3.2631 6.069 -2.19 -2.19 2.81 -0.19 -0.69 -0.69 -1.69 -0.19 -1.69 0.81 -0.69 -0.1553 -2.2247 0.81 -0.6692 -1.7108 -0.19 1.31 1.31 -1.69 1.31 0.81 2.31 2.31 -2.81 0.4646 -2.8446 1.12 -0.3571 -2.0229 -0.5 1 1 -1.69 -2.31 -1.69 1.93 1.12 2.62 2.62 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 6 7 8 8 10 10 11 12 13 14 15 17 18 19 21 7 9 23 24 5 6 9 7 12 13 11 14 18 19 17 15 16 21 16 22 23 24 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19A043EC092C81000A8023577540082802031022008D8213864D8082072C09591842008609400C8C9071888C08E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(o-tolyl)-4-(4-pyridyl)-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methylphenyl)-4-pyridin-4-yl-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(o-tolyl)-4-(4-pyridyl)carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N2O/c1-14-6-2-3-7-16(14)20-19(15-10-12-22-13-11-15)17-8-4-5-9-18(17)23-21(20)24/h2-13H,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MGQQSPMZALACBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.126263138 24 0 0 0 0 0 0 0 1 -1