sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride

C201H257Cl4F3N27NaO51S9 — CID 162090896

IUPACsodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride
SMILESC=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc([N+](=O)[O-])ccc3OCCC2S(=O)(=O)C1(C)C.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@H]1CCO2.[H-].[Na+]
InChIInChI=1S/2C28H34ClN3O6S.2C23H26ClN3O4S.C21H28FN3O6S.C20H28FN3O7S.C20H27N3O7S.C20H29N3O5S.C18H24FN3O6S.Na.H/c2*1-16-12-18(29)15-30-23(16)20(33)14-17-8-9-21-19(13-17)28(7)22(10-11-37-21)39(35,36)27(5,6)24(32-28)31-25(34)38-26(2,3)4;2*1-13-9-15(24)12-26-20(13)17(28)11-14-5-6-18-16(10-14)23(4)19(7-8-31-18)32(29,30)22(2,3)21(25)27-23;1-8-9-16-21(7,14-12-13(25(27)28)10-11-15(14)22)24-17(20(5,6)32(16,29)30)23-18(26)31-19(2,3)4;1-18(2,3)31-17(26)22-16-19(4,5)32(29,30)15(9-10-25)20(6,23-16)13-11-12(24(27)28)7-8-14(13)21;1-18(2,3)30-17(24)21-16-19(4,5)31(27,28)15-9-10-29-14-8-7-12(23(25)26)11-13(14)20(15,6)22-16;1-18(2,3)28-17(24)22-16-19(4,5)29(25,26)15-9-10-27-14-8-7-12(21)11-13(14)20(15,6)23-16;1-16(2,3)28-15(23)20-14-17(4,5)29(26,27)10-18(6,21-14)12-9-11(22(24)25)7-8-13(12)19;;/h2*8-9,12-13,15,22H,10-11,14H2,1-7H3,(H,31,32,34);2*5-6,9-10,12,19H,7-8,11H2,1-4H3,(H2,25,27);8,10-12,16H,1,9H2,2-7H3,(H,23,24,26);7-8,11,15,25H,9-10H2,1-6H3,(H,22,23,26);7-8,11,15H,9-10H2,1-6H3,(H,21,22,24);7-8,11,15H,9-10,21H2,1-6H3,(H,22,23,24);7-9H,10H2,1-6H3,(H,20,21,23);;/q;;;;;;;;;+1;-1/t22-,28+;22-,28-;19-,23+;19-,23-;16-,21+;15-,20+;2*15?,20-;18-;;/m010100110../s1
InChIKeyMDOJXZAAQXPGHW-NYSWDEHTSA-N
MW4377.80 g/mol
LogP29.64
Rot. Bonds23

About sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride

sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride (PubChem CID 162090896) has the molecular formula C201H257Cl4F3N27NaO51S9 and a molecular weight of 4377.80 g/mol. Its IUPAC name is sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride.

Molecular Properties

Compound Namesodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride
PubChem CID162090896
Molecular FormulaC201H257Cl4F3N27NaO51S9
Molecular Weight4377.80 g/mol
Exact Mass4372.44
IUPAC Namesodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride
SMILESC=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc([N+](=O)[O-])ccc3OCCC2S(=O)(=O)C1(C)C.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@H]1CCO2.[H-].[Na+]
InChIInChI=1S/2C28H34ClN3O6S.2C23H26ClN3O4S.C21H28FN3O6S.C20H28FN3O7S.C20H27N3O7S.C20H29N3O5S.C18H24FN3O6S.Na.H/c2*1-16-12-18(29)15-30-23(16)20(33)14-17-8-9-21-19(13-17)28(7)22(10-11-37-21)39(35,36)27(5,6)24(32-28)31-25(34)38-26(2,3)4;2*1-13-9-15(24)12-26-20(13)17(28)11-14-5-6-18-16(10-14)23(4)19(7-8-31-18)32(29,30)22(2,3)21(25)27-23;1-8-9-16-21(7,14-12-13(25(27)28)10-11-15(14)22)24-17(20(5,6)32(16,29)30)23-18(26)31-19(2,3)4;1-18(2,3)31-17(26)22-16-19(4,5)32(29,30)15(9-10-25)20(6,23-16)13-11-12(24(27)28)7-8-14(13)21;1-18(2,3)30-17(24)21-16-19(4,5)31(27,28)15-9-10-29-14-8-7-12(23(25)26)11-13(14)20(15,6)22-16;1-18(2,3)28-17(24)22-16-19(4,5)29(25,26)15-9-10-27-14-8-7-12(21)11-13(14)20(15,6)23-16;1-16(2,3)28-15(23)20-14-17(4,5)29(26,27)10-18(6,21-14)12-9-11(22(24)25)7-8-13(12)19;;/h2*8-9,12-13,15,22H,10-11,14H2,1-7H3,(H,31,32,34);2*5-6,9-10,12,19H,7-8,11H2,1-4H3,(H2,25,27);8,10-12,16H,1,9H2,2-7H3,(H,23,24,26);7-8,11,15,25H,9-10H2,1-6H3,(H,22,23,26);7-8,11,15H,9-10H2,1-6H3,(H,21,22,24);7-8,11,15H,9-10,21H2,1-6H3,(H,22,23,24);7-9H,10H2,1-6H3,(H,20,21,23);;/q;;;;;;;;;+1;-1/t22-,28+;22-,28-;19-,23+;19-,23-;16-,21+;15-,20+;2*15?,20-;18-;;/m010100110../s1
InChIKeyMDOJXZAAQXPGHW-NYSWDEHTSA-N
XLogP29.64
TPSA1132.88 Ų
H-Bond Donors11
H-Bond Acceptors67
Rotatable Bonds23
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004377.80
LogP ≤ 529.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1067

Analyze sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride with MolForge

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Related Compounds

2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
CID 158937338
[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301201
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone
CID 147780016
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
CID 157134801
[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90301762
[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-1,1-dihydroxy-3,6,6-trimethyl-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301323
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid
CID 157204717
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 157277419
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(3,5-difluoro-2-pyridinyl)ethanone
CID 157476956
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride?
The IUPAC name of sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride (CID 162090896) is sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride.
What is the SMILES notation for sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride?
The canonical SMILES for sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride is C=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc([N+](=O)[O-])ccc3OCCC2S(=O)(=O)C1(C)C.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@@H]1CCO2.Cc1cc(Cl)cnc1C(=O)Cc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@H]1CCO2.[H-].[Na+].
What is the InChIKey of sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride?
The InChIKey is MDOJXZAAQXPGHW-NYSWDEHTSA-N. The full InChI is InChI=1S/2C28H34ClN3O6S.2C23H26ClN3O4S.C21H28FN3O6S.C20H28FN3O7S.C20H27N3O7S.C20H29N3O5S.C18H24FN3O6S.Na.H/c2*1-16-12-18(29)15-30-23(16)20(33)14-17-8-9-21-19(13-17)28(7)22(10-11-37-21)39(35,36)27(5,6)24(32-28)31-25(34)38-26(2,3)4;2*1-13-9-15(24)12-26-20(13)17(28)11-14-5-6-18-16(10-14)23(4)19(7-8-31-18)32(29,30)22(2,3)21(25)27-23;1-8-9-16-21(7,14-12-13(25(27)28)10-11-15(14)22)24-17(20(5,6)32(16,29)30)23-18(26)31-19(2,3)4;1-18(2,3)31-17(26)22-16-19(4,5)32(29,30)15(9-10-25)20(6,23-16)13-11-12(24(27)28)7-8-14(13)21;1-18(2,3)30-17(24)21-16-19(4,5)31(27,28)15-9-10-29-14-8-7-12(23(25)26)11-13(14)20(15,6)22-16;1-18(2,3)28-17(24)22-16-19(4,5)29(25,26)15-9-10-27-14-8-7-12(21)11-13(14)20(15,6)23-16;1-16(2,3)28-15(23)20-14-17(4,5)29(26,27)10-18(6,21-14)12-9-11(22(24)25)7-8-13(12)19;;/h2*8-9,12-13,15,22H,10-11,14H2,1-7H3,(H,31,32,34);2*5-6,9-10,12,19H,7-8,11H2,1-4H3,(H2,25,27);8,10-12,16H,1,9H2,2-7H3,(H,23,24,26);7-8,11,15,25H,9-10H2,1-6H3,(H,22,23,26);7-8,11,15H,9-10H2,1-6H3,(H,21,22,24);7-8,11,15H,9-10,21H2,1-6H3,(H,22,23,24);7-9H,10H2,1-6H3,(H,20,21,23);;/q;;;;;;;;;+1;-1/t22-,28+;22-,28-;19-,23+;19-,23-;16-,21+;15-,20+;2*15?,20-;18-;;/m010100110../s1.
What are the key properties of sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride?
sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride has a molecular weight of 4377.80 g/mol, XLogP of 29.64, 23 rotatable bonds, 11 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride is sourced from PubChem (CID 162090896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).