60417275 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 8 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 10 16 6 7 10 6 11 31 16 20 41 9 27 8 28 29 13 14 30 15 16 12 12 18 19 32 33 34 35 36 37 17 38 20 23 21 39 22 40 24 22 42 43 25 44 26 45 26 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 6 3 4 9 27 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 4.666 5.5321 5.5321 4.666 7.2641 5.5321 6.3981 6.3981 6.3981 4.666 3.8 3.8 7.2641 5.5321 7.2641 6.3981 8.1301 2.9061 2.9061 8.1301 2 2 9.0241 9.0241 9.9301 9.9301 5.5321 6.6101 7.0087 6.3981 4.666 7.5741 7.801 6.9541 5.8421 4.9951 5.2221 7.2641 2.9132 2.9132 7.2641 1.4643 1.4643 9.0169 9.0169 10.4659 10.4659 2.31 -2.19 0.81 -0.69 -2.19 -0.19 1.31 2.31 -0.69 1.31 -0.19 0.81 2.81 2.81 -0.19 -1.69 -0.69 -0.7247 1.3447 -1.69 -0.2108 0.8308 -0.1553 -2.2247 -0.6692 -1.7108 -0.81 0.7274 1.4177 2.93 -1.31 2.2731 3.12 3.3469 3.3469 3.12 2.2731 0.43 -1.3446 1.9646 -2.81 -0.5229 1.1429 0.4646 -2.8446 -0.3571 -2.0229 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 9 9 11 11 12 15 17 17 18 19 20 21 23 24 25 16 20 9 15 16 12 18 19 17 20 23 21 22 24 22 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B30000000000000000000000000000000000000003C6081000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689702C8C9E71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-isobutyl-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylpropyl)-2-(2-oxo-1<I>H</I>-quinolin-3-yl)-1,2-dihydroquinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylpropyl)-2-(2-oxidanylidene-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-isobutyl-2-(2-keto-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21N3O2/c1-13(2)12-24-19(22-18-10-6-4-8-15(18)21(24)26)16-11-14-7-3-5-9-17(14)23-20(16)25/h3-11,13,19,22H,12H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FGWSJOSFQVYRAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 26 1 0 1 0 0 0 0 1 -1