52586526 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 9 8 8 8 7 7 7 7 7 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 25 25 26 26 27 27 28 17 24 9 9 10 11 14 12 13 15 16 19 40 16 24 23 12 29 30 13 31 32 33 34 35 36 16 37 38 17 18 20 21 39 22 25 23 41 23 42 24 26 27 43 28 44 28 45 46 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 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 42 43 44 45 46 10.7282 4.666 12.4603 13.3263 7.2641 8.9962 4.666 5.5321 12.4603 7.2641 8.1301 8.1301 8.9962 6.3981 9.8622 5.5321 10.7282 9.8622 3.8 11.5942 10.7282 3.8 11.5942 4.666 2.9061 2.9061 2 2 7.0521 6.6535 7.7316 8.5287 8.5287 7.7316 9.2082 9.6067 5.9996 6.7966 9.3252 4.666 12.1312 10.7282 2.9132 2.9132 1.4643 1.4643 -1.44 1.06 2.56 1.06 -1.44 -0.44 -1.94 -0.44 1.56 -0.44 -1.94 0.06 -1.44 -1.94 0.06 -1.44 -0.44 1.06 -1.44 0.06 1.56 -0.44 1.06 0.06 -1.9747 0.0947 -1.4608 -0.4192 0.1426 -0.5477 -2.415 -2.415 0.5349 0.5349 -2.0226 -1.3323 -2.415 -2.415 1.37 -2.56 -0.25 2.18 -2.5946 0.7146 -1.7729 -0.1071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 15 15 17 18 19 19 20 21 22 22 25 26 27 16 19 16 24 17 18 20 21 22 25 23 23 24 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000000000000000000000000000000000000003C6081000000000000814000001F00140000000C08C1980C31C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609000C8C9C71888008E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoro-4-nitro-phenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoro-4-nitrophenyl)-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoranyl-4-nitro-phenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(2-fluoro-4-nitro-phenyl)piperazino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18FN5O3/c20-15-11-13(25(27)28)5-6-17(15)24-9-7-23(8-10-24)12-18-21-16-4-2-1-3-14(16)19(26)22-18/h1-6,11H,7-10,12H2,(H,21,22,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YEXRWYLDYRETIE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13936762 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18FN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C=C(C=C4)[N+](=O)[O-])F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C=C(C=C4)[N+](=O)[O-])F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13936762 28 0 0 0 0 0 0 0 1 -1