(2'S,4'S,4'aS)-4'-methyl-8'-nitro-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

C17H15F3N4O6 — CID 58847203

IUPAC(2'S,4'S,4'aS)-4'-methyl-8'-nitro-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]1O[C@H](C(F)(F)F)CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C17H15F3N4O6/c1-7-12-16(13(25)21-15(27)22-14(16)26)5-8-4-9(24(28)29)2-3-10(8)23(12)6-11(30-7)17(18,19)20/h2-4,7,11-12H,5-6H2,1H3,(H2,21,22,25,26,27)/t7-,11-,12+/m0/s1
InChIKeyCFQGVYHLULDUCM-CQFDHEJISA-N
MW428.32 g/mol
LogP1.03
Rot. Bonds1

About (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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'-nitro-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 58847203) has the molecular formula C17H15F3N4O6 and a molecular weight of 428.32 g/mol. Its IUPAC name is (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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)-4'-methyl-8'-nitro-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 CID58847203
Molecular FormulaC17H15F3N4O6
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name(2'S,4'S,4'aS)-4'-methyl-8'-nitro-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]1O[C@H](C(F)(F)F)CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C17H15F3N4O6/c1-7-12-16(13(25)21-15(27)22-14(16)26)5-8-4-9(24(28)29)2-3-10(8)23(12)6-11(30-7)17(18,19)20/h2-4,7,11-12H,5-6H2,1H3,(H2,21,22,25,26,27)/t7-,11-,12+/m0/s1
InChIKeyCFQGVYHLULDUCM-CQFDHEJISA-N
XLogP1.03
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2'S,4'S,4'aS)-4'-methyl-8'-nitro-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;methane
CID 158603347
(2'R,4'S,4'aS)-4'-methyl-8'-nitro-2'-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;methane
CID 160914982
2',4'-dimethyl-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4887861
(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11912665
(2'R,4'R,4'aR,5R)-2',4'-dimethyl-1-(4-methylphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98364158
(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 11910581
(2'R,4'S,4'aS,5R)-2',4'-dimethyl-8'-nitro-1-(2,4,6-trimethylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 41091834
(4'S,5R)-1,4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 70869665
(2'S,4'S,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 41074559
(2'R,4'R,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98364032
1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4871089
(2'S,4'R,4'aR,5R)-2',4'-dimethyl-8'-nitro-1-[(1R)-1-phenylethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98365026

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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)-4'-methyl-8'-nitro-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 58847203) is (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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)-4'-methyl-8'-nitro-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)-4'-methyl-8'-nitro-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([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12.
What is the InChIKey of (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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 CFQGVYHLULDUCM-CQFDHEJISA-N. The full InChI is InChI=1S/C17H15F3N4O6/c1-7-12-16(13(25)21-15(27)22-14(16)26)5-8-4-9(24(28)29)2-3-10(8)23(12)6-11(30-7)17(18,19)20/h2-4,7,11-12H,5-6H2,1H3,(H2,21,22,25,26,27)/t7-,11-,12+/m0/s1.
What are the key properties of (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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'-nitro-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 428.32 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4'S,4'aS)-4'-methyl-8'-nitro-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 58847203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).