71464241 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 10 4 7 9 5 10 23 5 6 18 19 20 8 21 22 10 11 13 14 12 24 12 25 26 15 27 16 28 17 29 17 30 31 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 2 5 6 18 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 4.5981 5.4641 3.732 4.5981 3.732 4.5981 5.4641 3.732 6.4103 4.5981 6.4103 6.9939 3.732 2.866 2.866 2 2 5.135 3.52 3.1215 5.2087 4.8101 3.1951 6.6029 6.6029 7.6139 4.269 2.866 2.866 1.4631 1.4631 -3 -0.5 -1.5 0 -0.5 1 -1.5 1.5 -0.1953 -2 -1.8047 -1 2.5 1 3 1.5 2.5 0.31 0.0826 -0.6077 0.8923 1.5826 -1.81 0.3941 -2.394 -1 2.81 0.38 3.62 1.19 2.81 8 8 3 8 8 8 8 8 8 8 8 8 2 2 4 7 8 8 9 11 13 14 15 16 7 9 6 11 13 14 12 12 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 286 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001600000003C400000000000005801C000001E00100000000C28C19E043C8093CC1000A8033577540082802037022008D8A1B864D80860F2C095B1942108609600C8C9871881800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(phenylmethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzyl-3,4-dihydro-2<I>H</I>-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(phenylmethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O/c17-14-13-7-4-8-16(13)12(10-15-14)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXPYIPFDZQQZOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.110613074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N2C=CC=C2C(=O)N1)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N2C=CC=C2C(=O)N1)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.110613074 17 1 0 1 0 0 0 0 1 -1