38298265 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 8 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 10 18 5 7 10 12 18 34 6 26 27 8 28 29 9 30 31 9 11 32 12 16 17 13 14 33 15 19 18 20 21 35 22 36 24 37 25 38 23 39 23 40 41 25 42 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 42 43 7.2641 4.666 6.3981 5.5321 7.2641 7.2641 5.5321 6.3981 5.5321 6.3981 6.3981 5.5321 4.666 3.8 3.8 7.2641 5.5321 4.666 2.9061 2.9061 7.2641 5.5321 6.3981 2 2 7.4762 7.8747 7.8747 7.4762 4.9215 5.32 4.9951 4.666 6.069 7.801 4.9951 2.9132 2.9132 7.801 4.9951 6.3981 1.4643 1.4643 -2 -4.5 -0.5 -3 0 1 0 1.5 1 -1.5 2.5 -2 -1.5 -2 -3 3 3 -3.5 -1.4653 -3.5347 4 4 4.5 -1.9792 -3.0208 -0.5826 0.1077 0.8923 1.5826 0.1077 -0.5826 1.31 -0.88 -3.31 2.69 2.69 -0.8454 -4.1546 4.31 4.31 5.12 -1.6671 -3.3329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 11 11 12 13 14 14 15 15 16 17 19 20 21 22 24 12 18 16 17 13 14 15 19 18 20 21 22 24 25 23 23 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 601 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306081000000000000814000001E00100000000C08C19804300083C000008802255250008200002402000888018804C80860328095319421086086008889871888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2H-isoquinolin-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[oxo-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2H-isoquinolin-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-phenyl-3,6-dihydro-2<I>H</I>-pyridine-1-carbonyl)-2<I>H</I>-isoquinolin-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2H-isoquinolin-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonyl]-2H-isoquinolin-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)isocarbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N2O2/c24-20-18-9-5-4-8-17(18)14-19(22-20)21(25)23-12-10-16(11-13-23)15-6-2-1-3-7-15/h1-10,14H,11-13H2,(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPSFCBKJOGRFJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC=C1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC=C1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.136827821 25 0 0 0 0 0 0 0 1 -1