24792817 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 18 18 19 20 20 21 21 22 23 24 25 25 26 27 28 29 29 30 26 27 17 24 10 10 14 16 17 16 19 22 24 44 28 12 13 31 32 14 33 34 15 35 36 37 38 16 39 40 18 19 20 21 22 41 23 42 23 43 25 26 27 28 29 30 30 45 46 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 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 4.6038 2.8602 8.9942 4.5923 2.0116 3.7436 9.8602 8.9942 5.4641 2.8757 12.0108 11.5865 11.5865 10.6311 10.6311 9.8602 8.9942 8.1282 8.1282 7.2342 7.2342 6.3282 6.3282 4.5961 3.732 3.7359 2.8641 2.8718 2 2.0038 12.4957 12.4957 12.1912 11.5884 11.5884 12.1912 10.9029 10.1487 10.1487 10.9029 7.2414 7.2414 5.7924 5.4665 1.4619 1.4681 1.0619 -1.9314 0.5344 -1.9381 2.5719 2.5652 -0.9656 -2.4656 -0.4414 2.0686 -1.4656 -0.5813 -2.3498 -0.3592 -2.5719 -1.9656 -0.4656 -0.9656 -1.9656 -0.4309 -2.5002 -0.9448 -1.9864 -0.9381 -0.4347 0.5652 -0.9314 1.0686 -0.4281 0.5719 -1.8519 -1.0792 -0.4447 0.0387 -2.9698 -2.4864 0.198 0.0302 -2.9613 -3.1292 0.1891 -3.1202 -2.2984 0.1786 -0.736 0.884 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 18 18 19 20 21 22 25 25 26 27 28 29 16 17 16 19 18 19 20 21 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB980000000000000000000000000000000000000306080000580000000814000001F00140000000C08C1980C31C083D04000A902277277008200012502002988013864CA08203AC0DD91842188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-difluoro-3-nitro-<I>N</I>-(12-oxo-7,8,9,10-tetrahydro-6<I>H</I>-azepino[2,1-b]quinazolin-2-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-bis(fluoranyl)-3-nitro-N-(12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,6-difluoro-N-(12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-3-nitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16F2N4O4/c21-13-6-8-15(26(29)30)18(22)17(13)19(27)23-11-5-7-14-12(10-11)20(28)25-9-3-1-2-4-16(25)24-14/h5-8,10H,1-4,9H2,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXWANEUGKHOYOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.11396133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16F2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)C(=O)N2CC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)C(=O)N2CC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.11396133 30 0 0 0 0 0 0 0 1 -1