4304183 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 25 26 26 26 13 18 25 6 7 11 12 25 37 8 27 28 9 29 30 10 31 32 10 14 15 12 13 18 16 19 33 20 34 17 21 18 22 20 35 36 23 38 24 39 24 40 41 26 42 43 44 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 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 42 43 44 7.2641 7.2641 6.3981 5.5321 5.5321 5.5321 4.666 4.666 3.8 3.8 6.3981 6.3981 7.2641 2.9061 2.9061 8.1301 8.1301 7.2641 2 2 9.0241 9.0241 9.9301 9.9301 5.5321 4.666 5.7441 6.1426 5.0646 4.2675 4.2675 5.0646 2.9132 2.9132 1.4643 1.4643 4.9951 9.0169 9.0169 10.4659 10.4659 4.976 4.1291 4.356 -1.9827 2.0173 2.5173 -0.9827 1.0173 -1.9827 -0.4827 -2.4827 -0.9827 -1.9827 -0.4827 0.5173 -0.9827 -0.448 -2.5173 -0.4827 0.5173 1.0173 -0.9619 -2.0035 -1.0173 1.052 -0.5035 0.5381 2.0173 2.5173 -2.5653 -1.875 -0.0077 -0.0077 -2.9576 -2.9576 0.172 -3.1373 -0.6498 -2.3156 0.7073 -1.6373 1.672 -0.8156 0.8502 3.0543 2.8273 1.9804 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 14 15 16 16 17 19 21 22 23 10 14 15 19 20 17 21 22 20 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E07B30000000000000000000000000000000000000003C6081000000000000B14000001E00100000000C0CC19804320083C000008802A55250008200002400000888018804C80820328095318421086094008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphthyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphthalenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-1,4-dioxonaphthalen-2-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxonaphthalen-2-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-diketo-2-naphthyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N2O3/c1-13(24)22-18-19(21(26)17-9-5-4-8-16(17)20(18)25)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3,(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UTOBULXPJLZFJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.13174244 26 0 0 0 0 0 0 0 1 -1