71165134 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 57 9 8 8 7 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 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 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 29 29 30 30 30 31 31 32 32 33 26 16 30 8 28 9 10 13 11 12 14 13 19 18 19 56 57 11 34 35 12 36 37 38 39 40 41 15 16 17 18 20 21 22 42 23 25 26 43 24 44 24 45 27 46 47 28 29 27 48 31 32 49 50 51 52 33 53 33 54 55 1 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 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 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 57 2 3.7981 6.3961 5.5301 5.5301 6.3961 5.5301 6.3961 4.6641 6.3961 4.6641 6.3961 5.5301 5.5301 4.6641 4.6641 6.3961 4.6641 6.3961 3.7702 4.6641 6.3961 3.7702 5.5301 7.2622 2.8641 2.8641 7.2622 8.1282 2.932 8.1282 8.9942 8.9942 4.452 4.0535 7.0067 6.6082 4.0535 4.452 6.6082 7.0067 6.9331 3.7773 4.1272 6.9331 3.7773 5.5301 2.3284 8.1282 2.6221 2.3951 3.242 8.1282 9.5312 9.5312 5.8592 6.9331 0.5708 -3.405 4.095 -0.405 -2.405 1.095 2.595 5.095 -0.905 -0.905 -1.905 -1.905 0.595 -3.405 1.095 -3.905 -3.905 2.095 2.095 0.5603 -4.905 -4.905 2.6297 -5.405 2.595 1.0742 2.1158 3.595 2.095 -3.905 4.095 2.595 3.595 -0.3224 -1.0127 -1.0127 -0.3224 -1.7973 -2.4876 -2.4876 -1.7973 -3.595 -0.0596 -5.215 -5.215 3.2496 -6.025 2.4279 1.475 -3.3681 -4.215 -4.4419 4.715 2.285 3.905 5.405 5.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 14 14 15 15 16 17 18 20 21 22 23 25 25 26 28 29 31 32 13 19 18 19 15 16 17 18 20 21 22 23 26 24 24 27 28 29 27 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C78C1020000000000B1F400001F00140000000C0CC19F0E33F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286EC013D8E82790C0200E00000000000A10000000000000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl]phenyl]hydroxylamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>O</I>-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-[2-[6-fluoranyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazino]quinazolin-2-yl]phenyl]hydroxylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24FN5O2/c1-32-23-9-5-3-7-21(23)30-12-14-31(15-13-30)25-19-16-17(26)10-11-20(19)28-24(29-25)18-6-2-4-8-22(18)33-27/h2-11,16H,12-15,27H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTNIOJOLAMSGAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.19140319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24FN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5ON SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5ON Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.19140319 33 0 0 0 0 0 0 0 1 -1