7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one

C17H17FN2OS — CID 176687893

IUPAC7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nccs3)c(F)cc2c1=O
InChIInChI=1S/C17H17FN2OS/c1-2-3-4-7-20-8-5-12-10-14(16-19-6-9-22-16)15(18)11-13(12)17(20)21/h5-6,8-11H,2-4,7H2,1H3
InChIKeyOXZSNGNHAHGFHX-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.45
Rot. Bonds5

About 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one

7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 176687893) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID176687893
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nccs3)c(F)cc2c1=O
InChIInChI=1S/C17H17FN2OS/c1-2-3-4-7-20-8-5-12-10-14(16-19-6-9-22-16)15(18)11-13(12)17(20)21/h5-6,8-11H,2-4,7H2,1H3
InChIKeyOXZSNGNHAHGFHX-UHFFFAOYSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 176687893) is 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one is CCCCCn1ccc2cc(-c3nccs3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is OXZSNGNHAHGFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-2-3-4-7-20-8-5-12-10-14(16-19-6-9-22-16)15(18)11-13(12)17(20)21/h5-6,8-11H,2-4,7H2,1H3.
What are the key properties of 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one?
7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 316.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-pentyl-6-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 176687893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).