71117926 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 7 7 6 6 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 8 4 7 8 5 6 10 5 27 28 29 30 8 11 9 31 32 13 33 34 12 35 12 36 16 14 15 17 37 18 38 20 19 39 19 40 41 21 22 23 24 42 25 43 26 44 26 45 46 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 3 2 1 1 1 1 1 2 1 1 1 2 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 41 42 43 44 45 46 7.1962 6.3301 8.0622 6.3301 7.1962 8.0622 5.4641 7.1962 4.5981 9.0084 9.0084 9.592 3.732 3.732 2.866 10.592 2.866 2 2 11.592 12.592 13.092 13.092 14.092 14.092 14.592 6.1181 5.7196 7.5947 6.7976 5.0656 5.8626 4.9966 4.1996 9.201 9.201 4.269 2.866 2.866 1.4631 1.4631 12.782 12.782 14.402 14.402 15.212 -1.25 0.25 1.25 1.25 1.75 0.25 -0.25 -0.25 0.25 1.5547 -0.0547 0.75 -0.25 -1.25 0.25 0.75 -1.75 -0.25 -1.25 0.75 0.75 1.616 -0.116 1.616 -0.116 0.75 1.8326 1.1423 2.225 2.225 -0.7249 -0.7249 0.7249 0.7249 2.144 -0.6441 -1.56 0.87 -2.37 0.06 -1.56 2.153 -0.653 2.153 -0.653 0.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 10 11 13 13 14 15 17 18 21 21 22 23 24 25 6 10 11 12 12 14 15 17 18 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C608000000000005801D000001E00000000000C08C19E043C80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N2O/c26-23-22-17-21(12-11-19-7-3-1-4-8-19)18-25(22)16-15-24(23)14-13-20-9-5-2-6-10-20/h1-10,17-18H,13-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FIPPBAGQKUMDBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)CCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)CCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.157563266 26 0 0 0 0 0 0 0 1 -1