70178347 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 17 9 8 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 20 21 24 24 24 25 25 26 27 28 28 29 29 29 30 30 31 31 32 27 11 22 15 17 19 29 22 15 22 43 23 25 49 18 26 23 26 12 13 14 33 34 35 36 37 38 39 40 41 24 42 18 21 23 19 20 20 21 44 45 46 47 48 27 28 50 30 31 51 52 53 54 32 55 32 56 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 15 4 7 24 42 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 54 55 56 11.6532 8.1894 3 4.732 4.732 4.732 3.866 8.2125 8.2241 9.1301 3 3 2 4 4.732 7.3301 5.5981 7.3301 5.5981 6.4641 6.4641 3.866 8.2241 5.5981 9.0727 9.1301 9.0611 9.9444 4.732 9.9213 10.8046 10.7931 3.62 3 2.38 2 1.38 2 4 4.62 4 4.732 3.3291 6.4641 6.4641 5.9081 6.135 5.2881 7.672 9.6659 9.9516 4.112 4.732 5.352 9.9142 11.3451 -5.0373 -4.9972 3.0373 0.0373 -1.9627 3.0373 1.5373 -2.9973 0.0719 -1.4836 4.0373 5.0373 4.0373 4.0373 1.0373 -1.4627 -0.4627 -0.4627 -1.4627 0.0373 -1.9627 2.5373 -1.9974 1.5373 -3.5073 -0.4419 -4.5072 -3.0174 -2.9627 -5.0172 -3.5273 -4.5273 5.0373 5.6573 5.0373 4.6573 4.0373 3.4173 3.4173 4.0373 4.6573 1.6573 1.2273 0.6573 -2.5827 1.0003 1.8473 2.0742 -3.3011 -0.1299 -2.3974 -2.9627 -3.5827 -2.9627 -5.6372 -3.2236 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 16 16 16 17 17 18 19 25 25 27 28 30 31 18 26 23 26 24 18 21 23 19 20 20 21 27 28 30 31 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9000400000000000000000000000000000000003C6080000000000000B1F400001F02100000000C4EE19E2E37FEF6C81400A80326637C008288293127A009D8A03EEE998D2EE2C5FBDB8E3C2AEED61BCAE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]carbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[[4-(4-chloro-2-fluoroanilino)-6-methoxy-7-quinazolinyl]oxy]ethyl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl <I>N</I>-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]carbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]carbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxyethyl]carbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24ClFN4O4/c1-12(27-21(29)32-22(2,3)4)31-19-10-17-14(9-18(19)30-5)20(26-11-25-17)28-16-7-6-13(23)8-15(16)24/h6-12H,1-5H3,(H,27,29)(H,25,26,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VIHLDFJMTJBTSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.1470111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24ClFN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.1470111 32 1 0 1 0 0 0 0 1 -1