71117946 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 5 6 6 7 7 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 8 4 5 8 6 7 11 6 27 28 9 10 29 30 31 8 12 14 15 32 33 34 13 35 13 36 18 16 37 17 38 19 39 19 40 20 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 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 3 1 1 2 1 1 1 2 1 2 1 1 1 1 5 2 9 10 29 3 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 6.3301 5.4641 7.1962 5.4641 4.5981 6.3301 7.1962 6.3301 3.732 4.5981 8.1424 8.1424 8.726 3.732 2.866 2.866 2 9.726 2 10.726 11.726 12.226 12.226 13.226 13.226 13.726 5.252 4.8535 5.135 6.7287 5.9316 3.9781 4.5981 5.2181 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 -0.5 1.5 -0 -0.5 -0 -1.5 1.3047 -0.3047 0.5 1 -0.5 1.5 -0 0.5 1 0.5 0.5 1.366 -0.366 1.366 -0.366 0.5 1.5826 0.8923 -0.81 1.975 1.975 -1.5 -2.12 -1.5 1.8941 -0.8941 1.31 -1.12 2.12 -0.31 1.31 1.903 -0.903 1.903 -0.903 0.5 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 7 9 9 11 12 14 15 16 17 21 21 22 23 24 25 7 11 10 12 14 15 13 13 16 17 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C608000000000005801D000001E00000000000C28C19E043E80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-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 2021.05.07 2-(1-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 2021.05.07 2-(1-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 2021.05.07 2-(1-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 2021.05.07 2-(1-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 2021.05.07 2-(1-phenylethyl)-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20N2O/c1-18(21-10-6-3-7-11-21)25-15-14-24-17-20(16-22(24)23(25)26)13-12-19-8-4-2-5-9-19/h2-11,16-18H,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXFJJWXTIPFPLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)N2CCN3C=C(C=C3C2=O)C#CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)N2CCN3C=C(C=C3C2=O)C#CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.157563266 26 1 0 1 0 0 0 0 1 -1