68051268 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 58 8 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 27 28 29 31 31 31 32 32 33 33 33 15 21 30 32 33 9 14 22 12 21 41 16 24 45 14 23 30 31 53 10 17 13 18 12 13 15 34 35 36 16 19 20 20 37 19 38 39 40 42 43 23 44 46 25 26 28 47 29 48 28 29 30 49 50 32 51 52 54 55 56 57 58 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 50 51 52 53 54 55 56 57 58 10.6882 5.4641 2.866 6.3301 11.5942 4.5981 4.7271 3.732 7.1962 8.0622 9.7942 10.6882 8.9282 5.4641 9.7942 5.4641 7.1962 8.0622 8.9282 6.3301 11.5942 6.1209 5.1322 4.5981 5.4641 3.732 4.5981 5.4641 3.732 4.5981 3.732 2.866 2 10.2836 11.0818 8.9282 7.7331 7.5252 8.9282 6.3301 12.13 12.2051 11.8033 6.535 4.0611 4.8222 6.001 3.1951 6.001 3.1951 3.9441 4.3426 3.1951 2.654 2.2554 1.69 1.4631 2.31 5.5173 -2.5173 -5.0173 3.9827 3.9618 1.9827 4.1498 -2.5173 3.4827 3.9827 3.9827 3.448 3.4827 3.4827 4.9827 2.4827 2.4827 4.9827 5.4827 1.9827 5.0035 4.9545 5.0575 0.9827 0.4827 0.4827 -1.0173 -0.5173 -0.5173 -2.0173 -3.5173 -4.0173 -5.5173 2.9782 2.969 2.8627 2.1727 5.2927 6.1027 1.3627 3.6498 4.8974 5.5872 5.4159 2.2927 5.5945 0.7927 0.7927 -0.8273 -0.8273 -4.0999 -3.4097 -2.2073 -3.4347 -4.125 -4.9804 -5.8273 -6.0543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 7 7 9 10 10 11 11 14 15 16 17 18 22 24 24 25 26 27 27 9 14 22 14 23 17 13 18 13 15 16 19 20 20 19 23 25 26 28 29 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C0CE19F063FF69FCC1C00A8033777740082882D3532A009D8A13E7CD98E6EF2C4BD9B9D31286ED613D8E9A798D9E39E28000200000800005000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(2-methoxyethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a]pyridinyl]amino]-N-(2-methoxyethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2<I>H</I>-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]-<I>N</I>-(2-methoxyethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(2-methoxyethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(2-methoxyethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(2-methoxyethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N5O3/c1-32-13-11-28-25(31)17-2-5-20(6-3-17)29-21-7-8-22(30-12-10-27-24(21)30)18-4-9-23-19(14-18)15-26-16-33-23/h2-10,12,14,26,29H,11,13,15-16H2,1H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZXJUONDTQWIJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.19573968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.19573968 33 0 0 0 0 0 0 0 1 -1