(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone

C16H9ClFNO — CID 86701279

IUPAC(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H9ClFNO/c17-16-13-4-2-1-3-11(13)9-14(19-16)15(20)10-5-7-12(18)8-6-10/h1-9H
InChIKeyLUILLRDIWMKBOK-UHFFFAOYSA-N
MW285.71 g/mol
LogP4.26
Rot. Bonds2

About (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone

(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone (PubChem CID 86701279) has the molecular formula C16H9ClFNO and a molecular weight of 285.71 g/mol. Its IUPAC name is (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone
PubChem CID86701279
Molecular FormulaC16H9ClFNO
Molecular Weight285.71 g/mol
Exact Mass285.04
IUPAC Name(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H9ClFNO/c17-16-13-4-2-1-3-11(13)9-14(19-16)15(20)10-5-7-12(18)8-6-10/h1-9H
InChIKeyLUILLRDIWMKBOK-UHFFFAOYSA-N
XLogP4.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone 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 (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone (CID 86701279) is (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is LUILLRDIWMKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO/c17-16-13-4-2-1-3-11(13)9-14(19-16)15(20)10-5-7-12(18)8-6-10/h1-9H.
What are the key properties of (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone?
(1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 285.71 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 86701279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).