3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

C16H19FN2O5 — CID 120532220

IUPAC3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc2c(cc1F)NC(=O)CC2
InChIInChI=1S/C16H19FN2O5/c1-16(8-24-2,7-14(21)22)19-15(23)10-5-9-3-4-13(20)18-12(9)6-11(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyVLHNXINWJIQEOA-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.32
Rot. Bonds6

About 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 120532220) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
PubChem CID120532220
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc2c(cc1F)NC(=O)CC2
InChIInChI=1S/C16H19FN2O5/c1-16(8-24-2,7-14(21)22)19-15(23)10-5-9-3-4-13(20)18-12(9)6-11(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyVLHNXINWJIQEOA-UHFFFAOYSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (CID 120532220) is 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)c1cc2c(cc1F)NC(=O)CC2.
What is the InChIKey of 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is VLHNXINWJIQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-16(8-24-2,7-14(21)22)19-15(23)10-5-9-3-4-13(20)18-12(9)6-11(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 338.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120532220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).