12346416 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 8 7 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 18 5 6 7 16 18 37 11 17 9 10 14 23 24 15 25 26 11 12 13 12 27 13 28 18 29 30 31 32 33 34 35 36 17 19 20 21 38 22 39 22 40 41 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 6.3981 8.9962 4.666 4.666 8.1301 8.9962 9.8622 6.3981 7.2641 8.1301 5.5321 6.3981 7.2641 9.8622 10.7282 3.8 3.8 5.5321 2.9061 2.9061 2 2 8.7841 8.3856 9.4637 10.2607 7.2641 8.6671 5.8612 7.2641 10.1722 10.3991 9.5522 11.0382 11.2651 10.4182 4.666 2.9132 2.9132 1.4643 1.4643 -2.19 1.31 -2.19 -0.19 0.81 2.31 0.81 -0.19 1.31 -0.19 -0.69 0.81 -0.69 2.81 1.31 -1.69 -0.69 -1.69 -2.2247 -0.1553 -1.7108 -0.6692 2.8926 2.2023 0.3351 0.3351 1.93 -0.5 1.12 -1.31 2.2731 3.12 3.3469 0.7731 1.62 1.8469 -2.81 -2.8446 0.4646 -2.0229 -0.3571 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 8 8 9 10 11 16 16 17 19 20 21 16 18 11 17 9 10 12 13 12 13 18 17 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980432C083C00000A803257254008200002102000888012874980860B2C09591942008609400C8C8071888808E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(diethylamino)phenyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)17-18(22)20-16-8-6-5-7-15(16)19-17/h5-12H,3-4H2,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZCSSJUWTYROHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.152812238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.152812238 22 0 0 0 0 0 0 0 1 -1