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

C19H23FNO4- — CID 22175340

IUPAC4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate
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)/p-1
InChIKeyKAGMRGHNKMWSHK-UHFFFAOYSA-M
MW348.39 g/mol
LogP2.73
Rot. Bonds6

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

4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175340) has the molecular formula C19H23FNO4- and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate
PubChem CID22175340
Molecular FormulaC19H23FNO4-
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate
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)/p-1
InChIKeyKAGMRGHNKMWSHK-UHFFFAOYSA-M
XLogP2.73
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate (CID 22175340) is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate 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-carboxylate?
The InChIKey is KAGMRGHNKMWSHK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate?
4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).