(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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C140H136F12N24O32S2 — CID 158995489

IUPAC(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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C24H23F3N4O5.C24H25FN4O5.C23H21F3N4O6.C23H21F3N4O5S.C23H23FN4O6.C23H23FN4O5S/c1-12-19-23(20(33)29-22(35)30-21(23)34)10-14-9-13(17(32)7-5-15-3-2-8-28-15)4-6-16(14)31(19)11-18(36-12)24(25,26)27;1-12-11-29-19-15(8-14(9-17(19)25)18(30)6-5-16-4-3-7-26-16)10-24(20(29)13(2)34-12)21(31)27-23(33)28-22(24)32;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-35-17)2-3-14(13)30(18)10-16(36-11)23(24,25)26;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-36-17)2-3-14(13)30(18)10-16(35-11)23(24,25)26;1-11-10-28-18-14(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;1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-34-17)9-23(19(28)12(2)33-11)20(30)26-22(32)27-21(23)31/h2,4,6,8-9,12,18-19H,3,5,7,10-11H2,1H3,(H2,29,30,33,34,35);3,7-9,12-13,20H,4-6,10-11H2,1-2H3,(H2,27,28,31,32,33);2*2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H2,28,29,32,33,34);2*5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32)/t12-,18-,19+;12-,13+,20-;2*11-,16-,18+;2*11-,12+,19-/m010011/s1
InChIKeyJQROCGAROUGYOU-FVYSMLMUSA-N
MW2958.87 g/mol
LogP12.30
Rot. Bonds24

About (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 158995489) has the molecular formula C140H136F12N24O32S2 and a molecular weight of 2958.87 g/mol. Its IUPAC name is (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)-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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID158995489
Molecular FormulaC140H136F12N24O32S2
Molecular Weight2958.87 g/mol
Exact Mass2956.90
IUPAC Name(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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C24H23F3N4O5.C24H25FN4O5.C23H21F3N4O6.C23H21F3N4O5S.C23H23FN4O6.C23H23FN4O5S/c1-12-19-23(20(33)29-22(35)30-21(23)34)10-14-9-13(17(32)7-5-15-3-2-8-28-15)4-6-16(14)31(19)11-18(36-12)24(25,26)27;1-12-11-29-19-15(8-14(9-17(19)25)18(30)6-5-16-4-3-7-26-16)10-24(20(29)13(2)34-12)21(31)27-23(33)28-22(24)32;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-35-17)2-3-14(13)30(18)10-16(36-11)23(24,25)26;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-36-17)2-3-14(13)30(18)10-16(35-11)23(24,25)26;1-11-10-28-18-14(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;1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-34-17)9-23(19(28)12(2)33-11)20(30)26-22(32)27-21(23)31/h2,4,6,8-9,12,18-19H,3,5,7,10-11H2,1H3,(H2,29,30,33,34,35);3,7-9,12-13,20H,4-6,10-11H2,1-2H3,(H2,27,28,31,32,33);2*2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H2,28,29,32,33,34);2*5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32)/t12-,18-,19+;12-,13+,20-;2*11-,16-,18+;2*11-,12+,19-/m010011/s1
InChIKeyJQROCGAROUGYOU-FVYSMLMUSA-N
XLogP12.30
TPSA731.42 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002958.87
LogP ≤ 512.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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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What is the IUPAC name of (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)-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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 158995489) is (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)-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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)-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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.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(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCC4=NC=CC4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.
What is the InChIKey of (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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 JQROCGAROUGYOU-FVYSMLMUSA-N. The full InChI is InChI=1S/C24H23F3N4O5.C24H25FN4O5.C23H21F3N4O6.C23H21F3N4O5S.C23H23FN4O6.C23H23FN4O5S/c1-12-19-23(20(33)29-22(35)30-21(23)34)10-14-9-13(17(32)7-5-15-3-2-8-28-15)4-6-16(14)31(19)11-18(36-12)24(25,26)27;1-12-11-29-19-15(8-14(9-17(19)25)18(30)6-5-16-4-3-7-26-16)10-24(20(29)13(2)34-12)21(31)27-23(33)28-22(24)32;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-35-17)2-3-14(13)30(18)10-16(36-11)23(24,25)26;1-11-18-22(19(32)28-21(34)29-20(22)33)9-13-8-12(15(31)4-5-17-27-6-7-36-17)2-3-14(13)30(18)10-16(35-11)23(24,25)26;1-11-10-28-18-14(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;1-11-10-28-18-14(7-13(8-15(18)24)16(29)3-4-17-25-5-6-34-17)9-23(19(28)12(2)33-11)20(30)26-22(32)27-21(23)31/h2,4,6,8-9,12,18-19H,3,5,7,10-11H2,1H3,(H2,29,30,33,34,35);3,7-9,12-13,20H,4-6,10-11H2,1-2H3,(H2,27,28,31,32,33);2*2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H2,28,29,32,33,34);2*5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32)/t12-,18-,19+;12-,13+,20-;2*11-,16-,18+;2*11-,12+,19-/m010011/s1.
What are the key properties of (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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 2958.87 g/mol, XLogP of 12.30, 24 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-10'-fluoro-2',4'-dimethyl-8'-[3-(3H-pyrrol-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)-10'-fluoro-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'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(3H-pyrrol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-4'-methyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]-2'-(trifluoromethyl)spiro[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 158995489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).