4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline

C15H18FNO — CID 71151946

IUPAC4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline
SMILESCCCCc1c(COC)ncc2ccc(F)cc12
InChIInChI=1S/C15H18FNO/c1-3-4-5-13-14-8-12(16)7-6-11(14)9-17-15(13)10-18-2/h6-9H,3-5,10H2,1-2H3
InChIKeySTQGASMSMQNXAF-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.86
Rot. Bonds5

About 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline

4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline (PubChem CID 71151946) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline.

Molecular Properties

Compound Name4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline
PubChem CID71151946
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline
SMILESCCCCc1c(COC)ncc2ccc(F)cc12
InChIInChI=1S/C15H18FNO/c1-3-4-5-13-14-8-12(16)7-6-11(14)9-17-15(13)10-18-2/h6-9H,3-5,10H2,1-2H3
InChIKeySTQGASMSMQNXAF-UHFFFAOYSA-N
XLogP3.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline 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-butyl-6-fluoro-3-(methoxymethyl)isoquinoline?
The IUPAC name of 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline (CID 71151946) is 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline.
What is the SMILES notation for 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline?
The canonical SMILES for 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline is CCCCc1c(COC)ncc2ccc(F)cc12.
What is the InChIKey of 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline?
The InChIKey is STQGASMSMQNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-3-4-5-13-14-8-12(16)7-6-11(14)9-17-15(13)10-18-2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline?
4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline has a molecular weight of 247.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-fluoro-3-(methoxymethyl)isoquinoline is sourced from PubChem (CID 71151946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).