68863091 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 35 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 18 19 19 20 21 21 22 24 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 29 13 22 30 23 31 9 11 13 15 16 44 16 20 18 20 10 32 33 12 34 35 14 36 37 13 38 39 15 40 41 42 43 17 18 19 21 22 45 24 23 46 23 25 26 27 47 28 48 29 49 29 50 51 52 53 54 55 56 1 2 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 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 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 10.7282 6.37 2.868 2.868 8.1301 6.3981 7.2641 6.3981 8.9391 8.6301 8.1301 7.6301 7.3211 7.2641 7.2641 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 2 2.8718 9.5055 9.2491 8.5653 9.2366 8.7407 8.3422 7.0237 7.6949 6.6535 7.052 7.8747 7.4762 5.8611 4.6453 4.6453 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4.5194 -3.2594 0.9953 3.0436 -2.9806 0.0194 1.5194 3.0194 -3.5684 -4.5194 -1.9806 -4.5194 -3.5684 -1.4806 -0.4806 1.0194 1.5194 2.5194 0.9848 2.5194 3.0541 1.4986 2.5402 3.0194 2.5194 4.0194 3.0194 4.5194 4.0194 1.4919 4.0436 -3.8205 -3.0314 -5.136 -4.6483 -2.0882 -1.398 -4.6483 -5.136 -1.3729 -2.0632 -0.5882 0.102 -0.2906 0.3648 3.674 1.8994 4.3294 2.7094 5.1394 2.0301 1.7999 0.9538 4.0412 4.6636 4.046 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 17 17 18 19 21 22 24 24 25 26 27 28 16 20 18 20 17 18 19 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 589 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000010000000000000000000000001600000003C6080000000000000B1F400001E0050000001AC0CC19F0633F6F7C81400A803277274008288292122A40998A13EECB88D2EB2C4F9DB84342A6ED61BCAEA37B4D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]amino]propyl]-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]propyl]pyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]propyl]pyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]pyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25BrN4O3/c1-30-19-13-17-18(14-20(19)31-2)26-22(15-6-8-16(24)9-7-15)27-23(17)25-10-4-12-28-11-3-5-21(28)29/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AQLPZLJEESTAQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.11100 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25BrN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.11100 31 0 0 0 0 0 0 0 1 -1