4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid

C19H24FNO4 — CID 22175341

IUPAC4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H24FNO4/c1-5-6-9-25-16-13-8-7-12(20)10-14(13)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyKAGMRGHNKMWSHK-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.06
Rot. Bonds6

About 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid

4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22175341) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22175341
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H24FNO4/c1-5-6-9-25-16-13-8-7-12(20)10-14(13)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyKAGMRGHNKMWSHK-UHFFFAOYSA-N
XLogP4.06
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,4-dihydroxyisoquinoline-3-carboxylate
CID 788106
Ethyl 4-hydroxy-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 231919
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
Methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54684295
[2-(Diethylcarbamoyl)phenyl]methyl 4-fluorobenzoate
CID 134957916
[3-(4-Fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate
CID 19778165
Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(2,2,2-trifluoroethoxy)azet-2-yl]benzoate
CID 20032266
Methyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyazet-2-yl]benzoate
CID 20032267
Methyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(1,1,2,2,2-pentafluoroethoxy)azet-2-yl]benzoate
CID 20032268
Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyazet-2-yl]benzoate
CID 20032269
Methyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(1,1,1-trifluoropropan-2-yloxy)azet-2-yl]benzoate
CID 20032277
Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-4-oxo-3-(1,1,1-trifluoropropan-2-yloxy)azet-2-yl]benzoate
CID 20032278

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid (CID 22175341) is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid is CCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2cc(F)ccc12.
What is the InChIKey of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is KAGMRGHNKMWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-5-6-9-25-16-13-8-7-12(20)10-14(13)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24).
What are the key properties of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid?
4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 349.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22175341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).