(2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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

C116H107Cl4F13N20O30 — CID 159503021

IUPAC(2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)C(Cl)Cl)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(F)cc(C(=O)C(F)(F)F)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(Cl)Cl)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(F)(F)F)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.[C-]#[N+]CC(=O)c1cc(F)c2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21.[C-]#[N+]CC(=O)c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21
InChIInChI=1S/C20H19FN4O5.C20H20N4O5.C19H17Cl2F2N3O5.C19H18Cl2FN3O5.C19H16F5N3O5.C19H17F4N3O5/c1-9-8-25-15-12(4-11(5-13(15)21)14(26)7-22-3)6-20(16(25)10(2)30-9)17(27)23-19(29)24-18(20)28;1-10-9-24-14-5-4-12(15(25)8-21-3)6-13(14)7-20(16(24)11(2)29-10)17(26)22-19(28)23-18(20)27;1-6-5-26-12-8(3-9(10(22)11(12)23)13(27)15(20)21)4-19(14(26)7(2)31-6)16(28)24-18(30)25-17(19)29;1-7-6-25-12-10(3-9(4-11(12)22)13(26)15(20)21)5-19(14(25)8(2)30-7)16(27)23-18(29)24-17(19)28;1-6-5-27-12-8(3-9(10(20)11(12)21)14(28)19(22,23)24)4-18(13(27)7(2)32-6)15(29)25-17(31)26-16(18)30;1-7-6-26-12-10(3-9(4-11(12)20)14(27)19(21,22)23)5-18(13(26)8(2)31-7)15(28)24-17(30)25-16(18)29/h4-5,9-10,16H,6-8H2,1-2H3,(H2,23,24,27,28,29);4-6,10-11,16H,7-9H2,1-2H3,(H2,22,23,26,27,28);3,6-7,14-15H,4-5H2,1-2H3,(H2,24,25,28,29,30);3-4,7-8,14-15H,5-6H2,1-2H3,(H2,23,24,27,28,29);3,6-7,13H,4-5H2,1-2H3,(H2,25,26,29,30,31);3-4,7-8,13H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,16-;10-,11+,16-;6-,7+,14-;7-,8+,14-;6-,7+,13-;7-,8+,13-/m111111/s1
InChIKeyLZQBILGKHNYDOV-KFJGXIMCSA-N
MW2650.03 g/mol
LogP8.10
Rot. Bonds10

About (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 159503021) has the molecular formula C116H107Cl4F13N20O30 and a molecular weight of 2650.03 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 CID159503021
Molecular FormulaC116H107Cl4F13N20O30
Molecular Weight2650.03 g/mol
Exact Mass2646.60
IUPAC Name(2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)C(Cl)Cl)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(F)cc(C(=O)C(F)(F)F)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(Cl)Cl)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(F)(F)F)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.[C-]#[N+]CC(=O)c1cc(F)c2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21.[C-]#[N+]CC(=O)c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21
InChIInChI=1S/C20H19FN4O5.C20H20N4O5.C19H17Cl2F2N3O5.C19H18Cl2FN3O5.C19H16F5N3O5.C19H17F4N3O5/c1-9-8-25-15-12(4-11(5-13(15)21)14(26)7-22-3)6-20(16(25)10(2)30-9)17(27)23-19(29)24-18(20)28;1-10-9-24-14-5-4-12(15(25)8-21-3)6-13(14)7-20(16(24)11(2)29-10)17(26)22-19(28)23-18(20)27;1-6-5-26-12-8(3-9(10(22)11(12)23)13(27)15(20)21)4-19(14(26)7(2)31-6)16(28)24-18(30)25-17(19)29;1-7-6-25-12-10(3-9(4-11(12)22)13(26)15(20)21)5-19(14(25)8(2)30-7)16(27)23-18(29)24-17(19)28;1-6-5-27-12-8(3-9(10(20)11(12)21)14(28)19(22,23)24)4-18(13(27)7(2)32-6)15(29)25-17(31)26-16(18)30;1-7-6-26-12-10(3-9(4-11(12)20)14(27)19(21,22)23)5-18(13(26)8(2)31-7)15(28)24-17(30)25-16(18)29/h4-5,9-10,16H,6-8H2,1-2H3,(H2,23,24,27,28,29);4-6,10-11,16H,7-9H2,1-2H3,(H2,22,23,26,27,28);3,6-7,14-15H,4-5H2,1-2H3,(H2,24,25,28,29,30);3-4,7-8,14-15H,5-6H2,1-2H3,(H2,23,24,27,28,29);3,6-7,13H,4-5H2,1-2H3,(H2,25,26,29,30,31);3-4,7-8,13H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,16-;10-,11+,16-;6-,7+,14-;7-,8+,14-;6-,7+,13-;7-,8+,13-/m111111/s1
InChIKeyLZQBILGKHNYDOV-KFJGXIMCSA-N
XLogP8.10
TPSA637.58 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds10
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002650.03
LogP ≤ 58.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 159503021) is (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)C(Cl)Cl)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(F)cc(C(=O)C(F)(F)F)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(Cl)Cl)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc(C(=O)C(F)(F)F)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.[C-]#[N+]CC(=O)c1cc(F)c2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21.[C-]#[N+]CC(=O)c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21.
What is the InChIKey of (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 LZQBILGKHNYDOV-KFJGXIMCSA-N. The full InChI is InChI=1S/C20H19FN4O5.C20H20N4O5.C19H17Cl2F2N3O5.C19H18Cl2FN3O5.C19H16F5N3O5.C19H17F4N3O5/c1-9-8-25-15-12(4-11(5-13(15)21)14(26)7-22-3)6-20(16(25)10(2)30-9)17(27)23-19(29)24-18(20)28;1-10-9-24-14-5-4-12(15(25)8-21-3)6-13(14)7-20(16(24)11(2)29-10)17(26)22-19(28)23-18(20)27;1-6-5-26-12-8(3-9(10(22)11(12)23)13(27)15(20)21)4-19(14(26)7(2)31-6)16(28)24-18(30)25-17(19)29;1-7-6-25-12-10(3-9(4-11(12)22)13(26)15(20)21)5-19(14(25)8(2)30-7)16(27)23-18(29)24-17(19)28;1-6-5-27-12-8(3-9(10(20)11(12)21)14(28)19(22,23)24)4-18(13(27)7(2)32-6)15(29)25-17(31)26-16(18)30;1-7-6-26-12-10(3-9(4-11(12)20)14(27)19(21,22)23)5-18(13(26)8(2)31-7)15(28)24-17(30)25-16(18)29/h4-5,9-10,16H,6-8H2,1-2H3,(H2,23,24,27,28,29);4-6,10-11,16H,7-9H2,1-2H3,(H2,22,23,26,27,28);3,6-7,14-15H,4-5H2,1-2H3,(H2,24,25,28,29,30);3-4,7-8,14-15H,5-6H2,1-2H3,(H2,23,24,27,28,29);3,6-7,13H,4-5H2,1-2H3,(H2,25,26,29,30,31);3-4,7-8,13H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,16-;10-,11+,16-;6-,7+,14-;7-,8+,14-;6-,7+,13-;7-,8+,13-/m111111/s1.
What are the key properties of (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 2650.03 g/mol, XLogP of 8.10, 10 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-8'-(2,2-dichloroacetyl)-9',10'-difluoro-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)-8'-(2,2-dichloroacetyl)-10'-fluoro-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'-(2,2,2-trifluoroacetyl)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'-(2,2,2-trifluoroacetyl)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-8'-(2-isocyanoacetyl)-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)-8'-(2-isocyanoacetyl)-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 159503021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).