7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile

C18H19FN4O2 — CID 165399848

IUPAC7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile
SMILESCN1CCCC1C#N.O=CCNC(=O)c1ccnc2cc(F)ccc12
InChIInChI=1S/C12H9FN2O2.C6H10N2/c13-8-1-2-9-10(12(17)15-5-6-16)3-4-14-11(9)7-8;1-8-4-2-3-6(8)5-7/h1-4,6-7H,5H2,(H,15,17);6H,2-4H2,1H3
InChIKeyPGSJCVDFQIBUNV-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.91
Rot. Bonds3

About 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile

7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile (PubChem CID 165399848) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile
PubChem CID165399848
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile
SMILESCN1CCCC1C#N.O=CCNC(=O)c1ccnc2cc(F)ccc12
InChIInChI=1S/C12H9FN2O2.C6H10N2/c13-8-1-2-9-10(12(17)15-5-6-16)3-4-14-11(9)7-8;1-8-4-2-3-6(8)5-7/h1-4,6-7H,5H2,(H,15,17);6H,2-4H2,1H3
InChIKeyPGSJCVDFQIBUNV-UHFFFAOYSA-N
XLogP1.91
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile (CID 165399848) is 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile is CN1CCCC1C#N.O=CCNC(=O)c1ccnc2cc(F)ccc12.
What is the InChIKey of 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile?
The InChIKey is PGSJCVDFQIBUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2.C6H10N2/c13-8-1-2-9-10(12(17)15-5-6-16)3-4-14-11(9)7-8;1-8-4-2-3-6(8)5-7/h1-4,6-7H,5H2,(H,15,17);6H,2-4H2,1H3.
What are the key properties of 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile?
7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile has a molecular weight of 342.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(2-oxoethyl)quinoline-4-carboxamide;1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 165399848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).