56819315 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 8 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 13 11 17 9 10 11 12 17 37 7 8 27 9 28 29 10 30 31 32 33 34 35 12 14 18 19 15 36 16 20 17 21 22 38 23 39 24 40 25 41 26 42 26 43 25 44 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 42 43 44 45 46 6.3981 7.2641 4.666 6.3981 5.5321 6.3981 5.5321 7.2641 5.5321 7.2641 6.3981 5.5321 7.2641 4.666 3.8 3.8 4.666 8.1301 7.2641 2.9061 2.9061 8.9962 8.1301 2 2 8.9962 6.935 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 4.666 6.069 8.1301 6.7272 2.9132 2.9132 9.5331 8.1301 1.4643 1.4643 9.5331 2.5 -2 -4.5 -0.5 -3 1.5 1 1 0 0 -1.5 -2 3 -1.5 -2 -3 -3.5 2.5 4 -1.4653 -3.5347 3 4.5 -1.9792 -3.0208 4 1.81 1.5826 0.8923 0.8923 1.5826 0.1077 -0.5826 -0.5826 0.1077 -0.88 -3.31 1.88 4.31 -0.8454 -4.1546 2.69 5.12 -1.6671 -3.3329 4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 13 13 14 15 15 16 16 18 19 20 21 22 23 24 12 17 14 18 19 15 16 20 17 21 22 23 24 25 26 26 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00100000000C1CE19806300683C004008802255250008208002422000888018E0CC80C663284B53B963928E6C61188A98798C8808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-phenoxypiperidine-1-carbonyl)-2H-isoquinolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[oxo-(4-phenoxy-1-piperidinyl)methyl]-2H-isoquinolin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-phenoxypiperidine-1-carbonyl)-2<I>H</I>-isoquinolin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-phenoxypiperidine-1-carbonyl)-2H-isoquinolin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-phenoxypiperidin-1-yl)carbonyl-2H-isoquinolin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-phenoxypiperidine-1-carbonyl)isocarbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O3/c24-20-18-9-5-4-6-15(18)14-19(22-20)21(25)23-12-10-17(11-13-23)26-16-7-2-1-3-8-16/h1-9,14,17H,10-13H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKGIUUZYWQQOIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.14739250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1OC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1OC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.14739250 26 0 0 0 0 0 0 0 1 -1