N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide

C142H158Cl5F7N26O25S6 — CID 159240032

IUPACN-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CC(C)(C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(CF)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2
InChIInChI=1S/C25H29N5O4S.C24H26ClF3N4O4S.C24H26F4N4O4S.C24H27N5O5S.C23H26Cl2N4O4S.C22H24Cl2N4O4S/c1-14-9-15(12-26)13-28-20(14)21(31)29-16-7-8-18-17(10-16)25(6)19(11-23(2,3)34-18)35(32,33)24(4,5)22(27)30-25;1-21(2)10-17-23(5,32-20(29)22(3,4)37(17,34)35)14-9-13(6-7-16(14)36-21)31-19(33)18-15(25)8-12(11-30-18)24(26,27)28;1-12-7-14(24(26,27)28)10-30-19(12)20(33)31-15-5-6-17-16(9-15)23(11-25)18(8-13(2)36-17)37(34,35)22(3,4)21(29)32-23;1-6-9-33-20-13-26-17(12-27-20)21(30)28-15-7-8-18-16(11-15)24(5)19(10-14(2)34-18)35(31,32)23(3,4)22(25)29-24;1-21(2)10-17-23(5,29-20(26)22(3,4)34(17,31)32)14-9-13(6-7-16(14)33-21)28-19(30)18-15(25)8-12(24)11-27-18;1-11-7-17-22(4,28-20(25)21(2,3)33(17,30)31)14-9-13(5-6-16(14)32-11)27-19(29)18-15(24)8-12(23)10-26-18/h7-10,13,19H,11H2,1-6H3,(H2,27,30)(H,29,31);6-9,11,17H,10H2,1-5H3,(H2,29,32)(H,31,33);5-7,9-10,13,18H,8,11H2,1-4H3,(H2,29,32)(H,31,33);1,7-8,11-14,19H,9-10H2,2-5H3,(H2,25,29)(H,28,30);6-9,11,17H,10H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,25,28)(H,27,29)/t19-,25-;17-,23-;13-,18+,23+;14-,19+,24+;17-,23-;11-,17+,22+/m110010/s1
InChIKeyKTYSKHMAHZSBTR-YWAUZFCLSA-N
MW3131.64 g/mol
LogP22.24
Rot. Bonds15

About N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide

N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 159240032) has the molecular formula C142H158Cl5F7N26O25S6 and a molecular weight of 3131.64 g/mol. Its IUPAC name is N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID159240032
Molecular FormulaC142H158Cl5F7N26O25S6
Molecular Weight3131.64 g/mol
Exact Mass3126.85
IUPAC NameN-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CC(C)(C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(CF)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2
InChIInChI=1S/C25H29N5O4S.C24H26ClF3N4O4S.C24H26F4N4O4S.C24H27N5O5S.C23H26Cl2N4O4S.C22H24Cl2N4O4S/c1-14-9-15(12-26)13-28-20(14)21(31)29-16-7-8-18-17(10-16)25(6)19(11-23(2,3)34-18)35(32,33)24(4,5)22(27)30-25;1-21(2)10-17-23(5,32-20(29)22(3,4)37(17,34)35)14-9-13(6-7-16(14)36-21)31-19(33)18-15(25)8-12(11-30-18)24(26,27)28;1-12-7-14(24(26,27)28)10-30-19(12)20(33)31-15-5-6-17-16(9-15)23(11-25)18(8-13(2)36-17)37(34,35)22(3,4)21(29)32-23;1-6-9-33-20-13-26-17(12-27-20)21(30)28-15-7-8-18-16(11-15)24(5)19(10-14(2)34-18)35(31,32)23(3,4)22(25)29-24;1-21(2)10-17-23(5,29-20(26)22(3,4)34(17,31)32)14-9-13(6-7-16(14)33-21)28-19(30)18-15(25)8-12(24)11-27-18;1-11-7-17-22(4,28-20(25)21(2,3)33(17,30)31)14-9-13(5-6-16(14)32-11)27-19(29)18-15(24)8-12(23)10-26-18/h7-10,13,19H,11H2,1-6H3,(H2,27,30)(H,29,31);6-9,11,17H,10H2,1-5H3,(H2,29,32)(H,31,33);5-7,9-10,13,18H,8,11H2,1-4H3,(H2,29,32)(H,31,33);1,7-8,11-14,19H,9-10H2,2-5H3,(H2,25,29)(H,28,30);6-9,11,17H,10H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,25,28)(H,27,29)/t19-,25-;17-,23-;13-,18+,23+;14-,19+,24+;17-,23-;11-,17+,22+/m110010/s1
InChIKeyKTYSKHMAHZSBTR-YWAUZFCLSA-N
XLogP22.24
TPSA788.35 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds15
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003131.64
LogP ≤ 522.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide (CID 159240032) is N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]2C[C@H](C)O3)cn1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2O1.CC1(C)C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2O1.Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CC(C)(C)O2.Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(CF)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1C[C@H](C)O2.
What is the InChIKey of N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is KTYSKHMAHZSBTR-YWAUZFCLSA-N. The full InChI is InChI=1S/C25H29N5O4S.C24H26ClF3N4O4S.C24H26F4N4O4S.C24H27N5O5S.C23H26Cl2N4O4S.C22H24Cl2N4O4S/c1-14-9-15(12-26)13-28-20(14)21(31)29-16-7-8-18-17(10-16)25(6)19(11-23(2,3)34-18)35(32,33)24(4,5)22(27)30-25;1-21(2)10-17-23(5,32-20(29)22(3,4)37(17,34)35)14-9-13(6-7-16(14)36-21)31-19(33)18-15(25)8-12(11-30-18)24(26,27)28;1-12-7-14(24(26,27)28)10-30-19(12)20(33)31-15-5-6-17-16(9-15)23(11-25)18(8-13(2)36-17)37(34,35)22(3,4)21(29)32-23;1-6-9-33-20-13-26-17(12-27-20)21(30)28-15-7-8-18-16(11-15)24(5)19(10-14(2)34-18)35(31,32)23(3,4)22(25)29-24;1-21(2)10-17-23(5,29-20(26)22(3,4)34(17,31)32)14-9-13(6-7-16(14)33-21)28-19(30)18-15(25)8-12(24)11-27-18;1-11-7-17-22(4,28-20(25)21(2,3)33(17,30)31)14-9-13(5-6-16(14)32-11)27-19(29)18-15(24)8-12(23)10-26-18/h7-10,13,19H,11H2,1-6H3,(H2,27,30)(H,29,31);6-9,11,17H,10H2,1-5H3,(H2,29,32)(H,31,33);5-7,9-10,13,18H,8,11H2,1-4H3,(H2,29,32)(H,31,33);1,7-8,11-14,19H,9-10H2,2-5H3,(H2,25,29)(H,28,30);6-9,11,17H,10H2,1-5H3,(H2,26,29)(H,28,30);5-6,8-11,17H,7H2,1-4H3,(H2,25,28)(H,27,29)/t19-,25-;17-,23-;13-,18+,23+;14-,19+,24+;17-,23-;11-,17+,22+/m110010/s1.
What are the key properties of N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide?
N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 3131.64 g/mol, XLogP of 22.24, 15 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,11bS)-2-amino-11b-(fluoromethyl)-3,3,6-trimethyl-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,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide;N-[(4aR,11bR)-2-amino-3,3,6,6,11b-pentamethyl-4,4-dioxo-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-3,5-dichloropyridine-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]-3,5-dichloropyridine-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-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 159240032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).