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

C69H63F12N13O15S — CID 158006479

About (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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 158006479) has the molecular formula C69H63F12N13O15S and a molecular weight of 1574.38 g/mol. Its IUPAC name is (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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: 158006479
• Molecular Formula: C69H63F12N13O15S
• Molecular Weight: 1574.38 g/mol
• Exact Mass: 1573.41
• IUPAC Name: (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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
• SMILES: C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NCNC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
• InChI: InChI=1S/C23H23F4N5O4.C23H20F4N4O6.C23H20F4N4O5S/c1-11-19-22(20(34)30-10-31-21(22)35)8-13-6-12(15(33)2-3-17-28-4-5-29-17)7-14(24)18(13)32(19)9-16(36-11)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-36-16)7-13(24)17(12)31(18)9-15(37-10)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-37-16)7-13(24)17(12)31(18)9-15(36-10)23(25,26)27/h4-7,11,16,19H,2-3,8-10H2,1H3,(H,28,29)(H,30,34)(H,31,35);2*4-7,10,15,18H,2-3,8-9H2,1H3,(H2,29,30,33,34,35)/t11-,16-,19+;2*10-,15-,18+/m000/s1
• InChIKey: FEIUOTMDCLAWRJ-VTTKOYFZSA-N
• XLogP: 6.23
• TPSA: 364.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1574.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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 158006479) is (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NCNC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.C[C@@H]1O[C@H](C(F)(F)F)CN2c3c(F)cc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.

What is the InChIKey of (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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 FEIUOTMDCLAWRJ-VTTKOYFZSA-N. The full InChI is InChI=1S/C23H23F4N5O4.C23H20F4N4O6.C23H20F4N4O5S/c1-11-19-22(20(34)30-10-31-21(22)35)8-13-6-12(15(33)2-3-17-28-4-5-29-17)7-14(24)18(13)32(19)9-16(36-11)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-36-16)7-13(24)17(12)31(18)9-15(37-10)23(25,26)27;1-10-18-22(19(33)29-21(35)30-20(22)34)8-12-6-11(14(32)2-3-16-28-4-5-37-16)7-13(24)17(12)31(18)9-15(36-10)23(25,26)27/h4-7,11,16,19H,2-3,8-10H2,1H3,(H,28,29)(H,30,34)(H,31,35);2*4-7,10,15,18H,2-3,8-9H2,1H3,(H2,29,30,33,34,35)/t11-,16-,19+;2*10-,15-,18+/m000/s1.

What are the key properties of (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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 1574.38 g/mol, XLogP of 6.23, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione;(2'S,4'S,4'aS)-10'-fluoro-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)-10'-fluoro-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 158006479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).