7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one

C17H21FN2O2 — CID 67970070

IUPAC7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(OCCCN2CCCCC2)cc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O2/c18-14-6-5-13-11-16(19-17(21)15(13)12-14)22-10-4-9-20-7-2-1-3-8-20/h5-6,11-12H,1-4,7-10H2,(H,19,21)
InChIKeyDFNBWLFHEJJGQW-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.92
Rot. Bonds5

About 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one

7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one (PubChem CID 67970070) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one
PubChem CID67970070
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(OCCCN2CCCCC2)cc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O2/c18-14-6-5-13-11-16(19-17(21)15(13)12-14)22-10-4-9-20-7-2-1-3-8-20/h5-6,11-12H,1-4,7-10H2,(H,19,21)
InChIKeyDFNBWLFHEJJGQW-UHFFFAOYSA-N
XLogP2.92
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-3-(3-piperidin-1-ylpropoxy)-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 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one (CID 67970070) is 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one is O=c1[nH]c(OCCCN2CCCCC2)cc2ccc(F)cc12.
What is the InChIKey of 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one?
The InChIKey is DFNBWLFHEJJGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-14-6-5-13-11-16(19-17(21)15(13)12-14)22-10-4-9-20-7-2-1-3-8-20/h5-6,11-12H,1-4,7-10H2,(H,19,21).
What are the key properties of 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one?
7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one has a molecular weight of 304.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 67970070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).