sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)

C186H208BBr6F34N22NaO54S8Sc — CID 158607444

IUPACsodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)
SMILESC.C.CC(C)(C)OC(=O)N1CCC2OC2C1.CCOC(=O)CBr.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@@H]21.COc1cc(-c2cccc(Br)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(Br)c(F)cc1N.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CNCC[C@H]21.COc1cc(Br)c(F)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O.CSF.Nc1ccon1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OB(O)c1ccc(F)c(C(F)(F)F)c1.[H-].[Na+].[Sc]
InChIInChI=1S/3C25H22F5N3O6S.C24H23BrFN3O6S.C19H24BrFN2O5.C17H24BrFN2O4.C14H16BrFN2O3.C10H17NO3.C7H5BF4O2.C7H7BrFNO.C4H7BrO2.C3H4N2O.3CHF3O3S.CH3FS.2CH4.Na.Sc.H/c3*1-37-22-9-16(14-2-3-18(26)17(8-14)25(28,29)30)19(27)10-21(22)33-20-4-6-32(11-23(20)38-12-24(33)34)40(35,36)13-15-5-7-39-31-15;1-33-22-10-18(15-3-2-4-16(25)9-15)19(26)11-21(22)29-20-5-7-28(12-23(20)34-13-24(29)30)36(31,32)14-17-6-8-35-27-17;1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4;1-17(2,3)25-16(23)21-6-5-12(14(22)9-21)20-13-8-11(19)10(18)7-15(13)24-4;1-20-12-4-8(15)9(16)5-11(12)18-10-2-3-17-6-13(10)21-7-14(18)19;1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-11-7-2-4(8)5(9)3-6(7)10;1-2-7-4(6)3-5;4-3-1-2-6-5-3;3*2-1(3,4)8(5,6)7;1-3-2;;;;;/h3*2-3,5,7-10,20,23H,4,6,11-13H2,1H3;2-4,6,8-11,20,23H,5,7,12-14H2,1H3;7-8,13,16H,5-6,9-10H2,1-4H3;7-8,12,14,20,22H,5-6,9H2,1-4H3;4-5,10,13,17H,2-3,6-7H2,1H3;7-8H,4-6H2,1-3H3;1-3,13-14H;2-3H,10H2,1H3;2-3H2,1H3;1-2H,(H2,4,5);3*(H,5,6,7);1H3;2*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;;-1/t4*20-,23-;13-,16-;12-,14-;10-,13-;;;;;;;;;;;;;;/m1101111............../s1
InChIKeyCGDDAXJUQTWLGQ-QDXMPEQQSA-N
MW5076.46 g/mol
LogP30.05
Rot. Bonds35

About sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)

sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) (PubChem CID 158607444) has the molecular formula C186H208BBr6F34N22NaO54S8Sc and a molecular weight of 5076.46 g/mol. Its IUPAC name is sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namesodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)
PubChem CID158607444
Molecular FormulaC186H208BBr6F34N22NaO54S8Sc
Molecular Weight5076.46 g/mol
Exact Mass5067.61
IUPAC Namesodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)
SMILESC.C.CC(C)(C)OC(=O)N1CCC2OC2C1.CCOC(=O)CBr.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@@H]21.COc1cc(-c2cccc(Br)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(Br)c(F)cc1N.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CNCC[C@H]21.COc1cc(Br)c(F)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O.CSF.Nc1ccon1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OB(O)c1ccc(F)c(C(F)(F)F)c1.[H-].[Na+].[Sc]
InChIInChI=1S/3C25H22F5N3O6S.C24H23BrFN3O6S.C19H24BrFN2O5.C17H24BrFN2O4.C14H16BrFN2O3.C10H17NO3.C7H5BF4O2.C7H7BrFNO.C4H7BrO2.C3H4N2O.3CHF3O3S.CH3FS.2CH4.Na.Sc.H/c3*1-37-22-9-16(14-2-3-18(26)17(8-14)25(28,29)30)19(27)10-21(22)33-20-4-6-32(11-23(20)38-12-24(33)34)40(35,36)13-15-5-7-39-31-15;1-33-22-10-18(15-3-2-4-16(25)9-15)19(26)11-21(22)29-20-5-7-28(12-23(20)34-13-24(29)30)36(31,32)14-17-6-8-35-27-17;1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4;1-17(2,3)25-16(23)21-6-5-12(14(22)9-21)20-13-8-11(19)10(18)7-15(13)24-4;1-20-12-4-8(15)9(16)5-11(12)18-10-2-3-17-6-13(10)21-7-14(18)19;1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-11-7-2-4(8)5(9)3-6(7)10;1-2-7-4(6)3-5;4-3-1-2-6-5-3;3*2-1(3,4)8(5,6)7;1-3-2;;;;;/h3*2-3,5,7-10,20,23H,4,6,11-13H2,1H3;2-4,6,8-11,20,23H,5,7,12-14H2,1H3;7-8,13,16H,5-6,9-10H2,1-4H3;7-8,12,14,20,22H,5-6,9H2,1-4H3;4-5,10,13,17H,2-3,6-7H2,1H3;7-8H,4-6H2,1-3H3;1-3,13-14H;2-3H,10H2,1H3;2-3H2,1H3;1-2H,(H2,4,5);3*(H,5,6,7);1H3;2*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;;-1/t4*20-,23-;13-,16-;12-,14-;10-,13-;;;;;;;;;;;;;;/m1101111............../s1
InChIKeyCGDDAXJUQTWLGQ-QDXMPEQQSA-N
XLogP30.05
TPSA958.10 Ų
H-Bond Donors10
H-Bond Acceptors61
Rotatable Bonds35
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005076.46
LogP ≤ 530.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1061

Analyze sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) with MolForge

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What is the IUPAC name of sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)?
The IUPAC name of sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) (CID 158607444) is sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid).
What is the SMILES notation for sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)?
The canonical SMILES for sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) is C.C.CC(C)(C)OC(=O)N1CCC2OC2C1.CCOC(=O)CBr.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(F)cc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@@H]21.COc1cc(-c2cccc(Br)c2)c(F)cc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.COc1cc(Br)c(F)cc1N.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21.COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CNCC[C@H]21.COc1cc(Br)c(F)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O.CSF.Nc1ccon1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OB(O)c1ccc(F)c(C(F)(F)F)c1.[H-].[Na+].[Sc].
What is the InChIKey of sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)?
The InChIKey is CGDDAXJUQTWLGQ-QDXMPEQQSA-N. The full InChI is InChI=1S/3C25H22F5N3O6S.C24H23BrFN3O6S.C19H24BrFN2O5.C17H24BrFN2O4.C14H16BrFN2O3.C10H17NO3.C7H5BF4O2.C7H7BrFNO.C4H7BrO2.C3H4N2O.3CHF3O3S.CH3FS.2CH4.Na.Sc.H/c3*1-37-22-9-16(14-2-3-18(26)17(8-14)25(28,29)30)19(27)10-21(22)33-20-4-6-32(11-23(20)38-12-24(33)34)40(35,36)13-15-5-7-39-31-15;1-33-22-10-18(15-3-2-4-16(25)9-15)19(26)11-21(22)29-20-5-7-28(12-23(20)34-13-24(29)30)36(31,32)14-17-6-8-35-27-17;1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4;1-17(2,3)25-16(23)21-6-5-12(14(22)9-21)20-13-8-11(19)10(18)7-15(13)24-4;1-20-12-4-8(15)9(16)5-11(12)18-10-2-3-17-6-13(10)21-7-14(18)19;1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12;1-11-7-2-4(8)5(9)3-6(7)10;1-2-7-4(6)3-5;4-3-1-2-6-5-3;3*2-1(3,4)8(5,6)7;1-3-2;;;;;/h3*2-3,5,7-10,20,23H,4,6,11-13H2,1H3;2-4,6,8-11,20,23H,5,7,12-14H2,1H3;7-8,13,16H,5-6,9-10H2,1-4H3;7-8,12,14,20,22H,5-6,9H2,1-4H3;4-5,10,13,17H,2-3,6-7H2,1H3;7-8H,4-6H2,1-3H3;1-3,13-14H;2-3H,10H2,1H3;2-3H2,1H3;1-2H,(H2,4,5);3*(H,5,6,7);1H3;2*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;;-1/t4*20-,23-;13-,16-;12-,14-;10-,13-;;;;;;;;;;;;;;/m1101111............../s1.
What are the key properties of sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)?
sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) has a molecular weight of 5076.46 g/mol, XLogP of 30.05, 35 rotatable bonds, 10 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 158607444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).