23725625 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 9 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 22 23 23 24 25 26 26 27 27 28 28 30 30 31 31 32 21 12 17 29 12 13 14 15 16 17 8 25 29 53 10 11 12 33 11 34 35 36 37 15 38 39 16 40 41 42 43 44 45 18 19 21 20 46 22 23 24 25 47 48 24 49 50 26 27 28 29 30 31 51 32 52 32 54 55 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 47 48 49 50 51 52 53 54 55 8.1301 2.068 7.2641 4.666 3.8 5.5321 5.5321 5.5321 2.934 2.434 3.434 2.934 3.8 4.666 4.666 5.5321 6.3981 6.3981 5.5321 5.5321 7.2641 4.666 6.3981 7.2641 4.666 3.8 3.8 2.9061 4.666 2.9061 2 2 3.5329 1.8514 2.3263 3.5416 4.0166 3.588 3.1894 4.2675 5.0646 5.0646 4.2675 5.7441 6.1426 4.9951 4.0555 4.454 6.3981 7.801 2.9132 2.9132 6.069 1.4643 1.4643 -0.567 -3.067 -2.067 5.433 -3.067 -2.067 2.933 3.933 -4.567 -5.433 -5.433 -3.567 -2.067 -3.567 -1.567 -3.067 -1.567 -0.567 -0.067 0.933 -0.067 1.433 1.433 0.933 2.433 2.933 3.933 2.3984 4.433 4.4677 2.9122 3.9538 -4.4065 -5.221 -6.0436 -6.0436 -5.221 -1.4844 -2.1747 -4.0419 -4.0419 -1.092 -1.092 -3.6496 -2.9593 -0.377 1.5407 0.8504 2.053 1.243 1.7784 5.0876 4.243 2.6001 4.2659 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 18 18 19 20 21 23 25 26 26 27 27 28 30 31 8 25 29 19 21 20 23 24 24 26 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 790 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000018000000000000003C6081000000000000814000001F00180000000D08C1980C300083620000A803217210009200002400001A88013804D80860B2809511942108608E008889871888C08E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-[[4-[cyclopropyl(oxo)methyl]-1-piperazinyl]-oxomethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2<I>H</I>-phthalazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-cyclopropylcarbonylpiperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]-2H-phthalazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluoro-benzyl]-2H-phthalazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FDLYAMZZIXQODN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.17541877 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23FN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.17541877 32 0 0 0 0 0 0 0 1 -1