71165129 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 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 21 22 23 23 24 24 25 26 26 26 27 27 27 22 18 26 21 27 10 11 12 12 16 14 16 8 9 28 29 10 30 31 11 32 33 34 35 36 37 13 14 15 17 18 38 19 20 39 20 21 22 40 23 24 25 41 25 42 43 44 45 46 47 48 49 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 2 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 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 7.2641 2.868 8.9962 6.3981 7.2641 6.3981 6.3981 5.532 7.2641 5.532 7.2641 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 8.1301 3.732 8.9962 8.1301 9.8622 8.9962 9.8622 2 9.8622 5.9995 6.7966 4.9215 5.32 7.4762 7.8747 5.32 4.9215 7.8747 7.4762 4.6453 4.6453 3.1963 10.3991 8.9962 10.3991 2.3079 1.4619 1.6921 9.5522 10.3991 10.1722 3.25 -0.2742 0.25 -1.25 0.25 1.75 -3.25 -2.75 -2.75 -1.75 -1.75 -0.25 0.25 1.25 -0.2847 1.25 1.7847 0.2292 1.75 1.2708 1.25 2.75 1.75 3.25 2.75 0.2225 -0.25 -3.725 -3.725 -2.6423 -3.3326 -3.3326 -2.6423 -1.1674 -1.8577 -1.8577 -1.1674 -0.9046 2.4046 1.5829 1.44 3.87 3.06 0.7606 0.5304 -0.3156 -0.7869 -0.56 0.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 13 13 14 15 17 18 19 19 21 22 23 24 12 16 14 16 13 14 15 17 18 20 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C0CC19F0E33F6F7081400A003266264008288292122A00998203E6C988C2EA2C4F9DB8434286EC013C8E827B0C0300E00400100000A00000080020000140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoro-6-methoxy-phenyl)-6-methoxy-4-(1-piperidyl)quinazoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoro-6-methoxyphenyl)-6-methoxy-4-(1-piperidinyl)quinazoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoro-6-methoxyphenyl)-6-methoxy-4-piperidin-1-ylquinazoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoro-6-methoxyphenyl)-6-methoxy-4-piperidin-1-ylquinazoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoranyl-6-methoxy-phenyl)-6-methoxy-4-piperidin-1-yl-quinazoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoro-6-methoxy-phenyl)-6-methoxy-4-piperidino-quinazoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22FN3O2/c1-26-14-9-10-17-15(13-14)21(25-11-4-3-5-12-25)24-20(23-17)19-16(22)7-6-8-18(19)27-2/h6-10,13H,3-5,11-12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLEIYNBXBMZICR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.16960512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)N=C(N=C2N3CCCCC3)C4=C(C=CC=C4F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)N=C(N=C2N3CCCCC3)C4=C(C=CC=C4F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.16960512 27 0 0 0 0 0 0 0 1 -1