68051178 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 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 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 11 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 30 31 31 31 14 20 29 8 13 21 11 20 39 15 23 43 13 22 29 30 31 9 16 12 17 11 12 14 32 33 34 15 18 19 19 35 18 36 37 38 40 41 22 42 44 24 25 27 45 28 46 27 28 29 47 48 49 50 51 52 53 54 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 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 9.8222 4.5981 5.4641 10.7282 3.732 3.8611 2.866 6.3301 7.1962 8.9282 9.8222 8.0622 4.5981 8.9282 4.5981 6.3301 7.1962 8.0622 5.4641 10.7282 5.2549 4.2662 3.732 4.5981 2.866 3.732 4.5981 2.866 3.732 2.866 2 9.4176 10.2158 8.0622 6.8671 6.6592 8.0622 5.4641 11.2639 11.3391 10.9373 5.669 3.1951 3.9562 5.135 2.3291 5.135 2.3291 2.246 2.866 3.486 2.31 1.4631 1.69 4.5173 -3.5173 2.9827 2.9618 0.9827 3.1498 -3.5173 2.4827 2.9827 2.9827 2.448 2.4827 2.4827 3.9827 1.4827 1.4827 3.9827 4.4827 0.9827 4.0035 3.9545 4.0575 -0.0173 -0.5173 -0.5173 -2.0173 -1.5173 -1.5173 -3.0173 -4.5173 -3.0173 1.9782 1.969 1.8627 1.1727 4.2927 5.1027 0.3627 2.6498 3.8974 4.5872 4.4159 1.2927 4.5945 -0.2073 -0.2073 -1.8273 -1.8273 -4.5173 -5.1373 -4.5173 -2.4804 -2.7073 -3.5543 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 8 13 21 13 22 16 12 17 12 14 15 18 19 19 18 22 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 623 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532A009D8A13E7CD98C6EF2C4BD9B9C31286ED213C8E9A798D9E39E28000200000800005000040000100000000000000000 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,N-dimethyl-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,N-dimethylbenzamide 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>,<I>N</I>-dimethylbenzamide 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,N-dimethylbenzamide 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,N-dimethyl-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,N-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23N5O2/c1-28(2)24(30)16-3-6-19(7-4-16)27-20-8-9-21(29-12-11-26-23(20)29)17-5-10-22-18(13-17)14-25-15-31-22/h3-13,25,27H,14-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBDAUHNIJQWPJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.18517499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=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 CN(C)C(=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 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.18517499 31 0 0 0 0 0 0 0 1 -1