22997362 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 17 8 8 8 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 27 27 29 29 29 28 10 11 20 27 21 29 8 9 12 12 18 16 18 10 30 31 11 32 33 13 34 14 35 15 36 37 38 39 40 41 16 17 19 20 42 22 21 43 21 23 24 25 44 26 45 28 46 28 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 2 8 13 34 3 1 11 2 9 14 35 3 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 10.7282 6.3981 2.868 2.868 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 4.666 8.1301 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 2 9.8622 2.8718 5.32 4.9215 7.8747 7.4762 5.532 7.2641 4.356 4.1291 4.976 7.8201 8.6671 8.4401 4.6453 4.6453 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.25 -3.25 -0.2742 1.7742 -1.25 0.25 1.75 -1.75 -1.75 -2.75 -2.75 -0.25 -3.25 -3.25 0.25 1.25 -0.2847 1.25 1.7847 0.2292 1.2708 1.75 1.25 2.75 1.75 3.25 0.2225 2.75 2.7741 -1.1674 -1.8577 -1.8577 -1.1674 -3.37 -3.37 -2.7131 -3.56 -3.7869 -3.7869 -3.56 -2.7131 -0.9046 2.4046 0.63 3.06 1.44 3.87 0.7606 0.5304 -0.3156 2.7718 3.3941 2.7765 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 12 15 15 16 17 19 20 22 22 23 24 25 26 12 18 16 18 13 14 15 16 17 19 20 21 21 23 24 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C1EE19F2633F6F7081400A003266264008288292127A00998203EEE988F2EA2C5FBDB87342A6EC01BDAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-2,6-dimethyl-morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-2,6-dimethylmorpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-2,6-dimethylmorpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-2,6-dimethylmorpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-2,6-dimethyl-morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-2,6-dimethyl-morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24ClN3O3/c1-13-11-26(12-14(2)29-13)22-17-9-19(27-3)20(28-4)10-18(17)24-21(25-22)15-5-7-16(23)8-6-15/h5-10,13-14H,11-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CCCQYTQNVCKXOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1506193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CC(O1)C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CC(O1)C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1506193 29 2 0 2 0 0 0 0 1 -1