(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C134H133F9N28O30S — CID 157083846

IUPAC(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(-n4cc(C(F)(F)F)nn4)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4nccc(C(F)(F)F)n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H23FN4O6.C23H25N5O5.C23H24N4O6.C23H24N4O5S.C22H20F3N5O4.C20H17F5N6O4/c1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-33-17)9-23(19(28)12(2)34-11)20(30)26-22(32)27-21(23)31;1-12-11-28-16-4-3-14(17(29)5-6-18-24-7-8-25-18)9-15(16)10-23(19(28)13(2)33-12)20(30)26-22(32)27-21(23)31;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-32-18)9-15(16)10-23(19(27)13(2)33-12)20(29)25-22(31)26-21(23)30;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30;1-10-9-30-14-4-3-12(17-26-6-5-15(27-17)22(23,24)25)7-13(14)8-21(16(30)11(2)34-10)18(31)28-20(33)29-19(21)32;1-7-5-30-14-9(3-10(12(21)13(14)22)31-6-11(28-29-31)20(23,24)25)4-19(15(30)8(2)35-7)16(32)26-18(34)27-17(19)33/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32);3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H,24,25)(H2,26,27,30,31,32);2*3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31);3-7,10-11,16H,8-9H2,1-2H3,(H2,28,29,31,32,33);3,6-8,15H,4-5H2,1-2H3,(H2,26,27,32,33,34)/t11-,12+,19-;3*12-,13+,19-;10-,11+,16-;7-,8+,15-/m111111/s1
InChIKeyADWBKBGLAQLCCS-QPKJPOMASA-N
MW2818.75 g/mol
LogP9.37
Rot. Bonds18

About (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 157083846) has the molecular formula C134H133F9N28O30S and a molecular weight of 2818.75 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID157083846
Molecular FormulaC134H133F9N28O30S
Molecular Weight2818.75 g/mol
Exact Mass2816.93
IUPAC Name(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(-n4cc(C(F)(F)F)nn4)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4nccc(C(F)(F)F)n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H23FN4O6.C23H25N5O5.C23H24N4O6.C23H24N4O5S.C22H20F3N5O4.C20H17F5N6O4/c1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-33-17)9-23(19(28)12(2)34-11)20(30)26-22(32)27-21(23)31;1-12-11-28-16-4-3-14(17(29)5-6-18-24-7-8-25-18)9-15(16)10-23(19(28)13(2)33-12)20(30)26-22(32)27-21(23)31;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-32-18)9-15(16)10-23(19(27)13(2)33-12)20(29)25-22(31)26-21(23)30;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30;1-10-9-30-14-4-3-12(17-26-6-5-15(27-17)22(23,24)25)7-13(14)8-21(16(30)11(2)34-10)18(31)28-20(33)29-19(21)32;1-7-5-30-14-9(3-10(12(21)13(14)22)31-6-11(28-29-31)20(23,24)25)4-19(15(30)8(2)35-7)16(32)26-18(34)27-17(19)33/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32);3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H,24,25)(H2,26,27,30,31,32);2*3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31);3-7,10-11,16H,8-9H2,1-2H3,(H2,28,29,31,32,33);3,6-8,15H,4-5H2,1-2H3,(H2,26,27,32,33,34)/t11-,12+,19-;3*12-,13+,19-;10-,11+,16-;7-,8+,15-/m111111/s1
InChIKeyADWBKBGLAQLCCS-QPKJPOMASA-N
XLogP9.37
TPSA744.84 Ų
H-Bond Donors13
H-Bond Acceptors46
Rotatable Bonds18
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002818.75
LogP ≤ 59.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 157083846) is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(-n4cc(C(F)(F)F)nn4)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(-c4nccc(C(F)(F)F)n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is ADWBKBGLAQLCCS-QPKJPOMASA-N. The full InChI is InChI=1S/C23H23FN4O6.C23H25N5O5.C23H24N4O6.C23H24N4O5S.C22H20F3N5O4.C20H17F5N6O4/c1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-33-17)9-23(19(28)12(2)34-11)20(30)26-22(32)27-21(23)31;1-12-11-28-16-4-3-14(17(29)5-6-18-24-7-8-25-18)9-15(16)10-23(19(28)13(2)33-12)20(30)26-22(32)27-21(23)31;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-32-18)9-15(16)10-23(19(27)13(2)33-12)20(29)25-22(31)26-21(23)30;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30;1-10-9-30-14-4-3-12(17-26-6-5-15(27-17)22(23,24)25)7-13(14)8-21(16(30)11(2)34-10)18(31)28-20(33)29-19(21)32;1-7-5-30-14-9(3-10(12(21)13(14)22)31-6-11(28-29-31)20(23,24)25)4-19(15(30)8(2)35-7)16(32)26-18(34)27-17(19)33/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32);3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H,24,25)(H2,26,27,30,31,32);2*3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31);3-7,10-11,16H,8-9H2,1-2H3,(H2,28,29,31,32,33);3,6-8,15H,4-5H2,1-2H3,(H2,26,27,32,33,34)/t11-,12+,19-;3*12-,13+,19-;10-,11+,16-;7-,8+,15-/m111111/s1.
What are the key properties of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 2818.75 g/mol, XLogP of 9.37, 18 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[4-(trifluoromethyl)triazol-1-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-10'-fluoro-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 157083846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).