57825374 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 28 28 28 23 14 20 28 8 9 12 10 11 14 12 17 15 17 10 29 30 11 31 32 33 34 35 36 13 15 16 18 19 20 37 21 38 39 40 22 41 22 23 24 42 25 26 43 27 44 27 45 46 47 48 49 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 8.9962 5.532 2.868 6.3981 6.3981 7.2641 6.3981 7.2641 5.532 7.2641 5.532 6.3981 5.532 6.3981 5.532 4.6381 7.2641 7.2641 4.6381 3.732 8.1301 3.732 8.9962 8.1301 9.8622 8.9962 9.8622 2 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 4.6453 6.9541 7.801 7.5741 4.6453 3.1963 7.5932 10.3991 8.9962 10.3991 2.3079 1.4619 1.6921 1 -4 0.4758 -0.5 -2.5 1 2.5 -1 -1 -2 -2 0.5 1 -3.5 2 0.4653 2 -4 2.5347 0.9792 2.5 2.0208 2 3.5 2.5 4 3.5 0.9725 -1.1077 -0.4174 -0.4174 -1.1077 -2.5826 -1.8923 -1.8923 -2.5826 -0.1546 -4.5369 -4.31 -3.4631 3.1546 2.3329 3.81 2.19 4.62 3.81 1.5106 1.2804 0.4344 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 13 13 15 16 19 20 21 21 23 24 25 26 12 17 15 17 13 15 16 19 20 22 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C0CC19F0E33F6F7081400A803277274008288292122A00998203E6C988C6EA2C4F9DB9434286CC613C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxy-4-quinazolinyl]-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21FN4O2/c1-14(27)25-9-11-26(12-10-25)21-17-13-15(28-2)7-8-19(17)23-20(24-21)16-5-3-4-6-18(16)22/h3-8,13H,9-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BNDSKMHFMZVIDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.16485409 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21FN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.16485409 28 0 0 0 0 0 0 0 1 -1