4-butyl-3,4-dihydro-2H-isoquinolin-1-one

C13H17NO — CID 54043553

IUPAC4-butyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCCC1CNC(=O)c2ccccc21
InChIInChI=1S/C13H17NO/c1-2-3-6-10-9-14-13(15)12-8-5-4-7-11(10)12/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyFFZBFOLNMPQOCG-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.70
Rot. Bonds3

About 4-butyl-3,4-dihydro-2H-isoquinolin-1-one

4-butyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 54043553) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-butyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-butyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID54043553
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-butyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCCC1CNC(=O)c2ccccc21
InChIInChI=1S/C13H17NO/c1-2-3-6-10-9-14-13(15)12-8-5-4-7-11(10)12/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyFFZBFOLNMPQOCG-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-butyl-3,4-dihydro-2H-isoquinolin-1-one 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-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 4-butyl-3,4-dihydro-2H-isoquinolin-1-one (CID 54043553) is 4-butyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-butyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-butyl-3,4-dihydro-2H-isoquinolin-1-one is CCCCC1CNC(=O)c2ccccc21.
What is the InChIKey of 4-butyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FFZBFOLNMPQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-6-10-9-14-13(15)12-8-5-4-7-11(10)12/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15).
What are the key properties of 4-butyl-3,4-dihydro-2H-isoquinolin-1-one?
4-butyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 203.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 54043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).