(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-(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)-10'-fluoro-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

C69H70F3N13O16S — CID 159572016

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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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 159572016) has the molecular formula C69H70F3N13O16S and a molecular weight of 1426.45 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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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: 159572016
• Molecular Formula: C69H70F3N13O16S
• Molecular Weight: 1426.45 g/mol
• Exact Mass: 1425.47
• 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-(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)-10'-fluoro-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
• SMILES: C[C@@H]1CN2c3c(F)cc(C(=O)CCc4ncc[nH]4)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
• InChI: InChI=1S/C23H24FN5O5.C23H23FN4O6.C23H23FN4O5S/c1-11-10-29-18-14(7-13(8-15(18)24)16(30)3-4-17-25-5-6-26-17)9-23(19(29)12(2)34-11)20(31)27-22(33)28-21(23)32;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/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H,25,26)(H2,27,28,31,32,33);2*5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32)/t3*11-,12+,19-/m111/s1
• InChIKey: MHYAHEKYUGKRNM-AVAVJOGYSA-N
• XLogP: 4.76
• TPSA: 382.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.45
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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 159572016) 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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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)CCc4ncc[nH]4)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.

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-(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)-10'-fluoro-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 MHYAHEKYUGKRNM-AVAVJOGYSA-N. The full InChI is InChI=1S/C23H24FN5O5.C23H23FN4O6.C23H23FN4O5S/c1-11-10-29-18-14(7-13(8-15(18)24)16(30)3-4-17-25-5-6-26-17)9-23(19(29)12(2)34-11)20(31)27-22(33)28-21(23)32;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/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H,25,26)(H2,27,28,31,32,33);2*5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,26,27,30,31,32)/t3*11-,12+,19-/m111/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-(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)-10'-fluoro-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)-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-(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)-10'-fluoro-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 1426.45 g/mol, XLogP of 4.76, 12 rotatable bonds, 7 hydrogen bond donors, and 23 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-(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)-10'-fluoro-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 159572016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).