71117508 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 4 7 8 5 6 9 5 26 27 28 29 7 10 12 30 31 11 32 11 33 15 13 14 16 34 17 35 19 18 36 18 37 38 20 21 22 23 39 24 40 25 41 25 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6.3301 5.4641 7.1962 5.4641 6.3301 7.1962 6.3301 4.5981 8.1424 8.1424 8.726 3.732 3.732 2.866 9.726 2.866 2 2 10.726 11.726 12.226 12.226 13.226 13.226 13.726 5.252 4.8535 6.7287 5.9316 4.1996 4.9966 8.335 8.335 4.269 2.866 2.866 1.4631 1.4631 11.916 11.916 13.536 13.536 14.346 -1.5 -0 1 1 1.5 -0 -0.5 -0.5 1.3047 -0.3047 0.5 -0 1 -0.5 0.5 1.5 -0 1 0.5 0.5 -0.366 1.366 -0.366 1.366 0.5 1.5826 0.8923 1.975 1.975 -0.9749 -0.9749 1.8941 -0.8941 1.31 -1.12 2.12 -0.31 1.31 -0.903 1.903 -0.903 1.903 0.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 9 10 12 12 13 14 16 17 20 20 21 22 23 24 6 9 10 11 11 13 14 16 17 18 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C608000000000005801D000001E00000000000C08C19E043C80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-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 7-(2-phenylethynyl)-2-(phenylmethyl)-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-benzyl-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-benzyl-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 7-(2-phenylethynyl)-2-(phenylmethyl)-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-benzyl-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/C22H18N2O/c25-22-21-15-20(12-11-18-7-3-1-4-8-18)17-23(21)13-14-24(22)16-19-9-5-2-6-10-19/h1-10,15,17H,13-14,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KYIQJHPBVMQXOW-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 2021.10.14 326.141913202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H18N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)CC4=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)CC4=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 2021.10.14 326.141913202 25 0 0 0 0 0 0 0 1 -1