57825479 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 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 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 17 17 18 19 19 20 21 22 22 23 23 23 24 25 25 26 26 26 27 27 28 28 29 30 30 30 24 15 23 15 20 30 9 10 13 11 12 15 13 18 16 18 11 31 32 12 33 34 35 36 37 38 14 16 17 19 20 39 22 21 40 21 41 24 25 26 42 43 27 28 44 45 46 47 29 48 29 49 50 51 52 53 1 1 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 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 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 50 51 52 53 8.9962 7.2641 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 4.6381 3.732 3.732 8.1301 7.2641 8.9962 8.1301 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 4.6453 3.1963 6.6535 7.052 7.5932 7.8201 8.6671 8.4401 10.3991 8.9962 10.3991 2.3079 1.4619 1.6921 1.75 -3.25 -3.25 1.2259 0.25 -1.75 1.75 3.25 -0.25 -0.25 -1.25 -1.25 1.25 1.75 -2.75 2.75 1.2153 2.75 3.2847 1.7292 2.7708 3.25 -4.25 2.75 4.25 -4.75 3.25 4.75 4.25 1.7225 -0.3577 0.3326 0.3326 -0.3577 -1.8326 -1.1423 -1.1423 -1.8326 0.5954 3.9046 3.0829 -4.1423 -4.8326 4.56 -5.2869 -5.06 -4.2131 2.94 5.37 4.56 2.2606 2.0304 1.1844 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 13 14 14 16 17 19 20 22 22 24 25 27 28 13 18 16 18 14 16 17 19 20 21 21 24 25 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C0CE19F0E33FEF7081400A80326627C008288292122A00998203E6C988C6EA2C4F9DB9C34286CC613C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(2-fluorophenyl)-6-methoxy-4-quinazolinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23FN4O3/c1-3-30-22(28)27-12-10-26(11-13-27)21-17-14-15(29-2)8-9-19(17)24-20(25-21)16-6-4-5-7-18(16)23/h4-9,14H,3,10-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTZQTJYSQRTPPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.17541877 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23FN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=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 CCOC(=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 67.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.17541877 30 0 0 0 0 0 0 0 1 -1