16193181 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 47 48 49 50 51 52 53 54 55 56 57 58 35 8 8 8 8 7 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 27 28 28 29 29 30 31 32 33 33 33 31 14 23 25 30 10 11 14 12 13 16 18 23 25 25 27 52 12 34 35 13 36 37 38 39 40 41 15 17 42 43 19 20 18 44 45 46 47 21 48 22 49 24 50 24 51 26 30 27 28 29 31 53 32 54 33 32 55 56 57 58 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 2 9.8602 5.5301 7.2622 15.9224 10.7263 12.4583 6.3961 5.5301 10.7263 11.5923 11.5923 12.4583 9.8602 8.9942 13.3244 8.1282 7.2622 13.3244 14.1904 14.1904 15.0564 5.5301 15.0564 6.3961 4.6641 4.6641 3.7702 3.7702 15.9224 2.8641 2.8641 16.7885 10.1157 10.5142 11.9908 11.1938 11.1938 11.9908 13.0689 12.6704 8.5957 9.3928 8.5267 7.7297 6.8636 7.6607 12.7874 14.1904 14.1904 15.5933 5.5301 3.7773 3.7773 2.3284 17.0985 17.3254 16.4785 0.6659 2.19 -0.31 2.69 -3.31 0.69 -0.31 1.19 2.69 -0.31 1.19 -0.81 0.69 1.19 0.69 -0.81 1.19 0.69 -1.81 -0.31 -2.31 -0.81 0.69 -1.81 2.19 1.19 2.19 0.6553 2.7247 -2.31 1.1692 2.2108 -1.81 -0.2023 -0.8926 1.665 1.665 -1.285 -1.285 0.5823 1.2726 0.2151 0.2151 1.665 1.665 0.2151 0.2151 -2.12 0.31 -2.93 -0.5 3.31 0.0354 3.3446 2.5229 -2.3469 -1.5 -1.2731 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 16 16 19 20 21 22 23 26 26 27 28 29 31 23 25 25 27 19 20 21 22 24 24 26 27 28 29 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000010000000000000000000000000000000003C7881000000000000B14000001E0050000001AC0CC1980433C083C000008802A55250008200002502040888010864E888603AC0D591942188689722C8CBF71C89809E08002010000200001000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxo-butyl]-6-bromo-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[4-(4-acetylphenyl)-1-piperazinyl]-4-oxobutyl]-6-bromo-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-bromanyl-3-[4-[4-(4-ethanoylphenyl)piperazin-1-yl]-4-oxidanylidene-butyl]-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[4-(4-acetylphenyl)piperazino]-4-keto-butyl]-6-bromo-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25BrN4O4/c1-16(30)17-4-7-19(8-5-17)27-11-13-28(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-9,15H,2-3,10-14H2,1H3,(H,26,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDDIGFZNDXLGTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.10592 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25BrN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 513.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4)Br)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4)Br)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.10592 33 0 0 0 0 0 0 0 1 -1