71117439 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 7 4 6 8 5 7 10 5 25 26 27 28 7 9 11 29 11 30 12 13 14 15 31 16 32 18 17 33 17 34 35 19 20 21 22 36 23 37 24 38 24 39 40 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 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 5.4641 6.3301 4.5981 5.4641 4.5981 6.3301 5.4641 7.2764 7.2764 3.732 7.86 2.866 3.732 8.86 2 2.866 2 9.86 10.86 11.36 11.36 12.36 12.36 12.86 5.8626 5.0656 4.386 3.9875 7.469 7.469 2.866 4.269 1.4631 2.866 1.4631 11.05 11.05 12.67 12.67 13.48 -1.25 1.25 0.25 1.75 1.25 0.25 -0.25 1.5547 -0.0547 -0.25 0.75 0.25 -1.25 0.75 -0.25 -1.75 -1.25 0.75 0.75 1.616 -0.116 1.616 -0.116 0.75 2.225 2.225 1.8326 1.1423 2.144 -0.6441 0.87 -1.56 0.06 -2.37 -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 2 2 6 8 9 10 10 12 13 15 16 19 19 20 21 22 23 6 8 9 11 11 12 13 15 16 17 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 518 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C608000000000005801D000001E00000000000C08C19E043CC0930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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/C21H16N2O/c24-21-20-15-18(12-11-17-7-3-1-4-8-17)16-22(20)13-14-23(21)19-9-5-2-6-10-19/h1-10,15-16H,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XBZULRFBQGREHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)C4=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)C4=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 2021.10.14 312.126263138 24 0 0 0 0 0 0 0 1 -1