2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid

C16H15N3O6 — CID 91105958

IUPAC2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid
SMILESO=C1NC(=O)C2(Cc3cc(C(=O)O)ccc3N3CCOCC32)C(=O)N1
InChIInChI=1S/C16H15N3O6/c20-12(21)8-1-2-10-9(5-8)6-16(11-7-25-4-3-19(10)11)13(22)17-15(24)18-14(16)23/h1-2,5,11H,3-4,6-7H2,(H,20,21)(H2,17,18,22,23,24)
InChIKeyPGLRYUWSXDESBI-UHFFFAOYSA-N
MW345.31 g/mol
LogP-0.50
Rot. Bonds1

About 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid

2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid (PubChem CID 91105958) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid.

Molecular Properties

Compound Name2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid
PubChem CID91105958
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid
SMILESO=C1NC(=O)C2(Cc3cc(C(=O)O)ccc3N3CCOCC32)C(=O)N1
InChIInChI=1S/C16H15N3O6/c20-12(21)8-1-2-10-9(5-8)6-16(11-7-25-4-3-19(10)11)13(22)17-15(24)18-14(16)23/h1-2,5,11H,3-4,6-7H2,(H,20,21)(H2,17,18,22,23,24)
InChIKeyPGLRYUWSXDESBI-UHFFFAOYSA-N
XLogP-0.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid with MolForge

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Related Compounds

(4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 126418116
(4'aR,5R)-1-methyl-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 7305251
1-methyl-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 4917570
(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
CID 27532137
(4'aS,5R)-1-benzyl-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 40941194
(4'aR,5S)-1-benzyl-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 100887014
(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 41064250
(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 124818668
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 25356854
(4'aR,5S)-1-(2-methoxyphenyl)-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 100890140
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909926

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid?
The IUPAC name of 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid (CID 91105958) is 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid.
What is the SMILES notation for 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid?
The canonical SMILES for 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid is O=C1NC(=O)C2(Cc3cc(C(=O)O)ccc3N3CCOCC32)C(=O)N1.
What is the InChIKey of 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid?
The InChIKey is PGLRYUWSXDESBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c20-12(21)8-1-2-10-9(5-8)6-16(11-7-25-4-3-19(10)11)13(22)17-15(24)18-14(16)23/h1-2,5,11H,3-4,6-7H2,(H,20,21)(H2,17,18,22,23,24).
What are the key properties of 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid?
2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of -0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid is sourced from PubChem (CID 91105958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).