N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C139H159ClF9N27O27S6 — CID 159166814

IUPACN-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)nc1.COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2
InChIInChI=1S/C24H27F3N4O4S.C24H27N5O4S.C23H24ClF3N4O4S.C23H26F3N5O5S.C23H28N4O5S.C22H27N5O5S/c1-12-8-14(24(25,26)27)11-29-19(12)20(32)30-15-6-7-17-16(10-15)23(5)18(9-13(2)35-17)36(33,34)22(3,4)21(28)31-23;1-13-8-15(11-25)12-27-20(13)21(30)28-16-6-7-18-17(10-16)24(5)19(9-14(2)33-18)34(31,32)23(3,4)22(26)29-24;1-11-7-17-22(4,31-20(28)21(2,3)36(17,33)34)14-9-13(5-6-16(14)35-11)30-19(32)18-15(24)8-12(10-29-18)23(25,26)27;1-12-7-17-22(4,31-20(27)21(2,3)37(17,33)34)14-8-13(5-6-16(14)36-12)30-19(32)15-9-29-18(10-28-15)35-11-23(24,25)26;1-13-10-19-23(4,27-21(24)22(2,3)33(19,29)30)16-11-14(6-9-18(16)32-13)26-20(28)17-8-7-15(31-5)12-25-17;1-12-8-17-22(4,27-20(23)21(2,3)33(17,29)30)14-9-13(6-7-16(14)32-12)26-19(28)15-10-25-18(31-5)11-24-15/h6-8,10-11,13,18H,9H2,1-5H3,(H2,28,31)(H,30,32);6-8,10,12,14,19H,9H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,28,31)(H,30,32);5-6,8-10,12,17H,7,11H2,1-4H3,(H2,27,31)(H,30,32);6-9,11-13,19H,10H2,1-5H3,(H2,24,27)(H,26,28);6-7,9-12,17H,8H2,1-5H3,(H2,23,27)(H,26,28)/t13-,18+,23+;14-,19+,24+;11-,17+,22+;12-,17+,22+;13-,19+,23+;12-,17+,22+/m000000/s1
InChIKeyKLEFONFRJGOMSK-HRVRGRCOSA-N
MW3038.80 g/mol
LogP18.85
Rot. Bonds16

About N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 159166814) has the molecular formula C139H159ClF9N27O27S6 and a molecular weight of 3038.80 g/mol. Its IUPAC name is N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID159166814
Molecular FormulaC139H159ClF9N27O27S6
Molecular Weight3038.80 g/mol
Exact Mass3035.98
IUPAC NameN-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)nc1.COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2
InChIInChI=1S/C24H27F3N4O4S.C24H27N5O4S.C23H24ClF3N4O4S.C23H26F3N5O5S.C23H28N4O5S.C22H27N5O5S/c1-12-8-14(24(25,26)27)11-29-19(12)20(32)30-15-6-7-17-16(10-15)23(5)18(9-13(2)35-17)36(33,34)22(3,4)21(28)31-23;1-13-8-15(11-25)12-27-20(13)21(30)28-16-6-7-18-17(10-16)24(5)19(9-14(2)33-18)34(31,32)23(3,4)22(26)29-24;1-11-7-17-22(4,31-20(28)21(2,3)36(17,33)34)14-9-13(5-6-16(14)35-11)30-19(32)18-15(24)8-12(10-29-18)23(25,26)27;1-12-7-17-22(4,31-20(27)21(2,3)37(17,33)34)14-8-13(5-6-16(14)36-12)30-19(32)15-9-29-18(10-28-15)35-11-23(24,25)26;1-13-10-19-23(4,27-21(24)22(2,3)33(19,29)30)16-11-14(6-9-18(16)32-13)26-20(28)17-8-7-15(31-5)12-25-17;1-12-8-17-22(4,27-20(23)21(2,3)33(17,29)30)14-9-13(6-7-16(14)32-12)26-19(28)15-10-25-18(31-5)11-24-15/h6-8,10-11,13,18H,9H2,1-5H3,(H2,28,31)(H,30,32);6-8,10,12,14,19H,9H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,28,31)(H,30,32);5-6,8-10,12,17H,7,11H2,1-4H3,(H2,27,31)(H,30,32);6-9,11-13,19H,10H2,1-5H3,(H2,24,27)(H,26,28);6-7,9-12,17H,8H2,1-5H3,(H2,23,27)(H,26,28)/t13-,18+,23+;14-,19+,24+;11-,17+,22+;12-,17+,22+;13-,19+,23+;12-,17+,22+/m000000/s1
InChIKeyKLEFONFRJGOMSK-HRVRGRCOSA-N
XLogP18.85
TPSA819.70 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds16
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003038.80
LogP ≤ 518.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 159166814) is N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)nc1.COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2.
What is the InChIKey of N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is KLEFONFRJGOMSK-HRVRGRCOSA-N. The full InChI is InChI=1S/C24H27F3N4O4S.C24H27N5O4S.C23H24ClF3N4O4S.C23H26F3N5O5S.C23H28N4O5S.C22H27N5O5S/c1-12-8-14(24(25,26)27)11-29-19(12)20(32)30-15-6-7-17-16(10-15)23(5)18(9-13(2)35-17)36(33,34)22(3,4)21(28)31-23;1-13-8-15(11-25)12-27-20(13)21(30)28-16-6-7-18-17(10-16)24(5)19(9-14(2)33-18)34(31,32)23(3,4)22(26)29-24;1-11-7-17-22(4,31-20(28)21(2,3)36(17,33)34)14-9-13(5-6-16(14)35-11)30-19(32)18-15(24)8-12(10-29-18)23(25,26)27;1-12-7-17-22(4,31-20(27)21(2,3)37(17,33)34)14-8-13(5-6-16(14)36-12)30-19(32)15-9-29-18(10-28-15)35-11-23(24,25)26;1-13-10-19-23(4,27-21(24)22(2,3)33(19,29)30)16-11-14(6-9-18(16)32-13)26-20(28)17-8-7-15(31-5)12-25-17;1-12-8-17-22(4,27-20(23)21(2,3)33(17,29)30)14-9-13(6-7-16(14)32-12)26-19(28)15-10-25-18(31-5)11-24-15/h6-8,10-11,13,18H,9H2,1-5H3,(H2,28,31)(H,30,32);6-8,10,12,14,19H,9H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,28,31)(H,30,32);5-6,8-10,12,17H,7,11H2,1-4H3,(H2,27,31)(H,30,32);6-9,11-13,19H,10H2,1-5H3,(H2,24,27)(H,26,28);6-7,9-12,17H,8H2,1-5H3,(H2,23,27)(H,26,28)/t13-,18+,23+;14-,19+,24+;11-,17+,22+;12-,17+,22+;13-,19+,23+;12-,17+,22+/m000000/s1.
What are the key properties of N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 3038.80 g/mol, XLogP of 18.85, 16 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyrazine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-methoxypyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 159166814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).