71117615 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 8 7 7 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 7 7 7 9 9 10 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 4 7 8 5 6 9 5 22 23 24 25 8 11 10 26 27 12 28 13 29 30 12 31 14 32 33 34 15 16 17 18 19 35 20 36 21 37 21 38 39 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 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 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 3.732 5.4641 7.2764 2.866 7.2764 7.86 2 8.86 9.86 10.86 11.36 11.36 12.36 12.36 12.86 4.386 3.9875 5.8626 5.0656 3.3335 4.1306 7.469 3.2646 2.4675 7.469 1.69 1.4631 2.31 11.05 11.05 12.67 12.67 13.48 -1.5 -0 1 1 1.5 -0 -0.5 -0.5 1.3047 -0 -0.3047 0.5 -0.5 0.5 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 1.894 0.4749 0.4749 -0.8941 0.0369 -0.81 -1.0369 -0.903 1.903 -0.903 1.903 0.5 8 8 8 8 8 8 8 8 8 8 8 3 3 6 9 11 16 16 17 18 19 20 6 9 11 12 12 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 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 00000371E07B20000000000000000000000000000001600000003C400000000000005801C000001E00000000000C08C19E043E80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-phenylethynyl)-2-propyl-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-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-phenylethynyl)-2-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-phenylethynyl)-2-propyl-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-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-phenylethynyl)-2-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N2O/c1-2-10-19-11-12-20-14-16(13-17(20)18(19)21)9-8-15-6-4-3-5-7-15/h3-7,13-14H,2,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTVUYLZFEGFLBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.141913202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3 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 2021.10.14 278.141913202 21 0 0 0 0 0 0 0 1 -1