6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

C17H18FNO4 — CID 17464805

IUPAC6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3c(F)cccc3N3CCCC32)C(=O)O1
InChIInChI=1S/C17H18FNO4/c1-16(2)22-14(20)17(15(21)23-16)9-10-11(18)5-3-6-12(10)19-8-4-7-13(17)19/h3,5-6,13H,4,7-9H2,1-2H3
InChIKeyHYTRMRRJAAIQDX-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.17
Rot. Bonds

About 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (PubChem CID 17464805) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
PubChem CID17464805
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3c(F)cccc3N3CCCC32)C(=O)O1
InChIInChI=1S/C17H18FNO4/c1-16(2)22-14(20)17(15(21)23-16)9-10-11(18)5-3-6-12(10)19-8-4-7-13(17)19/h3,5-6,13H,4,7-9H2,1-2H3
InChIKeyHYTRMRRJAAIQDX-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The IUPAC name of 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (CID 17464805) is 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.
What is the SMILES notation for 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The canonical SMILES for 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is CC1(C)OC(=O)C2(Cc3c(F)cccc3N3CCCC32)C(=O)O1.
What is the InChIKey of 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The InChIKey is HYTRMRRJAAIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-16(2)22-14(20)17(15(21)23-16)9-10-11(18)5-3-6-12(10)19-8-4-7-13(17)19/h3,5-6,13H,4,7-9H2,1-2H3.
What are the key properties of 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione has a molecular weight of 319.33 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 17464805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).