68051235 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 59 60 61 8 8 8 7 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 27 28 28 28 29 30 31 31 31 33 33 34 35 35 35 16 22 32 34 10 15 23 13 22 43 17 25 47 15 24 31 32 55 33 34 58 11 18 14 19 13 14 16 36 37 38 17 20 21 21 39 20 40 41 42 44 45 24 46 48 26 27 29 49 30 50 29 30 32 51 52 33 53 54 56 57 35 59 60 61 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 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 59 60 61 11.5542 6.3301 2 7.1962 12.4603 5.4641 5.5931 4.5981 3.732 8.0622 8.9282 10.6603 11.5542 9.7942 6.3301 10.6603 6.3301 8.0622 8.9282 9.7942 7.1962 12.4603 6.987 5.9982 5.4641 6.3301 4.5981 5.4641 6.3301 4.5981 4.5981 5.4641 3.732 2.866 2.866 11.1496 11.9478 9.7942 8.5991 8.3913 9.7942 7.1962 12.996 13.0711 12.6693 7.401 4.9272 5.6882 6.8671 4.0611 6.8671 4.0611 4.8101 5.2087 4.0611 3.52 3.1215 4.269 2.246 2.866 3.486 6.0173 -2.0173 -4.5173 4.4827 4.4618 2.4827 4.6498 -2.0173 -4.5173 3.9827 4.4827 4.4827 3.948 3.9827 3.9827 5.4827 2.9827 2.9827 5.4827 5.9827 2.4827 5.5035 5.4545 5.5575 1.4827 0.9827 0.9827 -0.5173 -0.0173 -0.0173 -3.0173 -1.5173 -3.5173 -5.0173 -6.0173 3.4782 3.469 3.3627 2.6727 5.7927 6.6027 1.8627 4.1498 5.3974 6.0872 5.9159 2.7927 6.0945 1.2927 1.2927 -0.3273 -0.3273 -3.5999 -2.9097 -1.7073 -2.9347 -3.625 -4.8273 -6.0173 -6.6373 -6.0173 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 10 11 11 12 12 15 16 17 18 19 23 25 25 26 27 28 28 10 15 23 15 24 18 14 19 14 16 17 20 21 21 20 24 26 27 29 30 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 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 4 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 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532A009D8A13E7CD98C6EF2C4BD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a]pyridinyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2<I>H</I>-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N6O3/c1-17(33)28-10-11-30-26(34)18-2-5-21(6-3-18)31-22-7-8-23(32-13-12-29-25(22)32)19-4-9-24-20(14-19)15-27-16-35-24/h2-9,12-14,27,31H,10-11,15-16H2,1H3,(H,28,33)(H,30,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKGXTRMSNIEOOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.20663871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NCCNC(=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 CC(=O)NCCNC(=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 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.20663871 35 0 0 0 0 0 0 0 1 -1