2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone

C149H152Cl6F3N27O24S6 — CID 160923399

IUPAC2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C26H26ClFN4O4S.C25H24ClFN4O4S.C25H26ClFN4O4S.C25H26ClN5O4S.C24H24ClN5O4S.C24H26ClN5O4S/c1-15-23(30-22-6-4-17(27)13-32(15)22)19(33)12-16-3-5-20-18(11-16)26(14-28)21(7-10-36-20)37(34,35)25(8-2-9-25)24(29)31-26;1-14-22(29-21-5-3-16(26)12-31(14)21)18(32)11-15-2-4-19-17(10-15)25(13-27)20(6-9-35-19)36(33,34)24(7-8-24)23(28)30-25;1-14-22(29-21-7-5-16(26)12-31(14)21)18(32)11-15-4-6-19-17(10-15)25(13-27)20(8-9-35-19)36(33,34)24(2,3)23(28)30-25;1-14-21(29-20-5-4-16(26)13-31(14)20)18(32)11-15-10-17-22(28-12-15)35-9-6-19-24(17,2)30-23(27)25(7-3-8-25)36(19,33)34;1-13-20(28-19-4-3-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-5-18-23(16,2)29-22(26)24(6-7-24)35(18,32)33;1-13-20(28-19-6-5-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-7-18-24(16,4)29-22(26)23(2,3)35(18,32)33/h3-6,11,13,21H,2,7-10,12,14H2,1H3,(H2,29,31);2-5,10,12,20H,6-9,11,13H2,1H3,(H2,28,30);4-7,10,12,20H,8-9,11,13H2,1-3H3,(H2,28,30);4-5,10,12-13,19H,3,6-9,11H2,1-2H3,(H2,27,30);3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,26,29);5-6,9,11-12,18H,7-8,10H2,1-4H3,(H2,26,29)
InChIKeySSIAVFGMOFJVQF-UHFFFAOYSA-N
MW3167.13 g/mol
LogP19.74
Rot. Bonds21

About 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone

2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone (PubChem CID 160923399) has the molecular formula C149H152Cl6F3N27O24S6 and a molecular weight of 3167.13 g/mol. Its IUPAC name is 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone
PubChem CID160923399
Molecular FormulaC149H152Cl6F3N27O24S6
Molecular Weight3167.13 g/mol
Exact Mass3161.79
IUPAC Name2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C26H26ClFN4O4S.C25H24ClFN4O4S.C25H26ClFN4O4S.C25H26ClN5O4S.C24H24ClN5O4S.C24H26ClN5O4S/c1-15-23(30-22-6-4-17(27)13-32(15)22)19(33)12-16-3-5-20-18(11-16)26(14-28)21(7-10-36-20)37(34,35)25(8-2-9-25)24(29)31-26;1-14-22(29-21-5-3-16(26)12-31(14)21)18(32)11-15-2-4-19-17(10-15)25(13-27)20(6-9-35-19)36(33,34)24(7-8-24)23(28)30-25;1-14-22(29-21-7-5-16(26)12-31(14)21)18(32)11-15-4-6-19-17(10-15)25(13-27)20(8-9-35-19)36(33,34)24(2,3)23(28)30-25;1-14-21(29-20-5-4-16(26)13-31(14)20)18(32)11-15-10-17-22(28-12-15)35-9-6-19-24(17,2)30-23(27)25(7-3-8-25)36(19,33)34;1-13-20(28-19-4-3-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-5-18-23(16,2)29-22(26)24(6-7-24)35(18,32)33;1-13-20(28-19-6-5-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-7-18-24(16,4)29-22(26)23(2,3)35(18,32)33/h3-6,11,13,21H,2,7-10,12,14H2,1H3,(H2,29,31);2-5,10,12,20H,6-9,11,13H2,1H3,(H2,28,30);4-7,10,12,20H,8-9,11,13H2,1-3H3,(H2,28,30);4-5,10,12-13,19H,3,6-9,11H2,1-2H3,(H2,27,30);3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,26,29);5-6,9,11-12,18H,7-8,10H2,1-4H3,(H2,26,29)
InChIKeySSIAVFGMOFJVQF-UHFFFAOYSA-N
XLogP19.74
TPSA735.39 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds21
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003167.13
LogP ≤ 519.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Analyze 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone with MolForge

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What is the IUPAC name of 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The IUPAC name of 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone (CID 160923399) is 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The canonical SMILES for 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone is Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2ccc3c(c2)C2(CF)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.Cc1c(C(=O)Cc2cnc3c(c2)C2(C)N=C(N)C4(CCC4)S(=O)(=O)C2CCO3)nc2ccc(Cl)cn12.
What is the InChIKey of 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The InChIKey is SSIAVFGMOFJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S.C25H24ClFN4O4S.C25H26ClFN4O4S.C25H26ClN5O4S.C24H24ClN5O4S.C24H26ClN5O4S/c1-15-23(30-22-6-4-17(27)13-32(15)22)19(33)12-16-3-5-20-18(11-16)26(14-28)21(7-10-36-20)37(34,35)25(8-2-9-25)24(29)31-26;1-14-22(29-21-5-3-16(26)12-31(14)21)18(32)11-15-2-4-19-17(10-15)25(13-27)20(6-9-35-19)36(33,34)24(7-8-24)23(28)30-25;1-14-22(29-21-7-5-16(26)12-31(14)21)18(32)11-15-4-6-19-17(10-15)25(13-27)20(8-9-35-19)36(33,34)24(2,3)23(28)30-25;1-14-21(29-20-5-4-16(26)13-31(14)20)18(32)11-15-10-17-22(28-12-15)35-9-6-19-24(17,2)30-23(27)25(7-3-8-25)36(19,33)34;1-13-20(28-19-4-3-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-5-18-23(16,2)29-22(26)24(6-7-24)35(18,32)33;1-13-20(28-19-6-5-15(25)12-30(13)19)17(31)10-14-9-16-21(27-11-14)34-8-7-18-24(16,4)29-22(26)23(2,3)35(18,32)33/h3-6,11,13,21H,2,7-10,12,14H2,1H3,(H2,29,31);2-5,10,12,20H,6-9,11,13H2,1H3,(H2,28,30);4-7,10,12,20H,8-9,11,13H2,1-3H3,(H2,28,30);4-5,10,12-13,19H,3,6-9,11H2,1-2H3,(H2,27,30);3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,26,29);5-6,9,11-12,18H,7-8,10H2,1-4H3,(H2,26,29).
What are the key properties of 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone has a molecular weight of 3167.13 g/mol, XLogP of 19.74, 21 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-[2-amino-11b-(fluoromethyl)-4,4-dioxospiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclopropane]-10-yl]-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclopropane]-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone;2-(4-amino-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl)-1-(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)ethanone is sourced from PubChem (CID 160923399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).