68051215 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 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 26 27 28 30 30 31 31 32 32 33 33 34 34 35 14 20 29 8 13 21 12 20 43 15 23 47 13 22 29 30 53 9 16 11 17 11 12 14 36 37 38 15 18 19 19 39 18 40 41 42 45 46 22 44 48 24 25 27 49 28 50 27 28 29 51 52 31 32 33 54 34 55 35 56 35 57 58 1 1 2 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 2 1 1 1 2 1 2 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 9.8222 4.5981 5.4641 10.7282 3.732 3.8611 2.866 6.3301 7.1962 8.9282 8.0622 9.8222 4.5981 8.9282 4.5981 6.3301 7.1962 8.0622 5.4641 10.7282 5.2549 4.2662 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 2 3.732 2 3.732 2.866 8.0622 9.4176 10.2158 6.8671 6.6592 8.0622 5.4641 11.2639 5.669 11.3391 10.9373 3.1951 3.9562 2.3291 5.135 2.3291 5.135 2.3291 1.4631 4.269 1.4631 4.269 2.866 5.5173 -2.5173 3.9827 3.9618 1.9827 4.1498 -2.5173 3.4827 3.9827 3.9827 3.4827 3.448 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 -4.0173 -5.0173 -5.0173 -5.5173 2.8627 2.9782 2.969 2.1727 5.2927 6.1027 1.3627 3.6498 5.4159 4.8974 5.5872 2.2927 5.5945 0.7927 0.7927 -0.8273 -0.8273 -2.2073 -3.7073 -3.7073 -5.3273 -5.3273 -6.1373 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 6 6 8 9 9 10 10 13 14 15 16 17 21 23 23 24 25 26 26 30 30 31 32 33 34 8 13 21 13 22 16 11 17 11 14 15 18 19 19 18 22 24 25 27 28 27 28 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C78C1020000000058B1F400001E00100000000C0CC19F063DF69FCC1C00A8033777740082882D3532A009D8A13E7CD98C6EF2C4BD9B9C31286ED413C8E9A798D9E39E28000200000800005000040000100000000000000000 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-phenyl-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-phenylbenzamide 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>-phenylbenzamide 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-phenylbenzamide 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-phenyl-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-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H23N5O2/c34-28(32-22-4-2-1-3-5-22)19-6-9-23(10-7-19)31-24-11-12-25(33-15-14-30-27(24)33)20-8-13-26-21(16-20)17-29-18-35-26/h1-16,29,31H,17-18H2,(H,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABTMGSZMTRIEHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.18517499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H23N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=C(C=CC(=C2)C3=CC=C(C4=NC=CN34)NC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6)OCN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=C(C=CC(=C2)C3=CC=C(C4=NC=CN34)NC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6)OCN1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.18517499 35 0 0 0 0 0 0 0 1 -1