(2'S,4'S,4'aS)-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]-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-(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

C69H64F9N13O16S — CID 158758428

About (2'S,4'S,4'aS)-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]-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-(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)-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]-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-(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 158758428) has the molecular formula C69H64F9N13O16S and a molecular weight of 1534.39 g/mol. Its IUPAC name is (2'S,4'S,4'aS)-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]-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-(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)-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]-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-(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: 158758428
• Molecular Formula: C69H64F9N13O16S
• Molecular Weight: 1534.39 g/mol
• Exact Mass: 1533.42
• IUPAC Name: (2'S,4'S,4'aS)-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]-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-(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)CN2c3ccc(C(=O)CCc4ncc[nH]4)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
• InChI: InChI=1S/C23H22F3N5O5.C23H21F3N4O6.C23H21F3N4O5S/c1-11-18-22(19(33)29-21(35)30-20(22)34)9-13-8-12(15(32)4-5-17-27-6-7-28-17)2-3-14(13)31(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)4-5-17-27-6-7-35-17)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/h2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H,27,28)(H2,29,30,33,34,35);2*2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H2,28,29,32,33,34)/t3*11-,16-,18+/m000/s1
• InChIKey: IOJBQIBNZJIXBH-LJPIXLNYSA-N
• XLogP: 5.97
• TPSA: 382.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.39
LogP ≤ 5	5.97
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'S,4'S,4'aS)-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]-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-(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)-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]-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-(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 158758428) is (2'S,4'S,4'aS)-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]-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-(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)-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]-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-(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)-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]-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-(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)CN2c3ccc(C(=O)CCc4ncc[nH]4)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'S,4'S,4'aS)-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]-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-(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 IOJBQIBNZJIXBH-LJPIXLNYSA-N. The full InChI is InChI=1S/C23H22F3N5O5.C23H21F3N4O6.C23H21F3N4O5S/c1-11-18-22(19(33)29-21(35)30-20(22)34)9-13-8-12(15(32)4-5-17-27-6-7-28-17)2-3-14(13)31(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)4-5-17-27-6-7-35-17)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/h2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H,27,28)(H2,29,30,33,34,35);2*2-3,6-8,11,16,18H,4-5,9-10H2,1H3,(H2,28,29,32,33,34)/t3*11-,16-,18+/m000/s1.

What are the key properties of (2'S,4'S,4'aS)-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]-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-(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)-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]-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-(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 1534.39 g/mol, XLogP of 5.97, 12 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4'S,4'aS)-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]-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-(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 158758428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).