6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one

C14H13BrFNO2 — CID 169118545

IUPAC6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one
SMILESCC(=O)CCCn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C14H13BrFNO2/c1-9(18)3-2-5-17-6-4-10-7-12(15)13(16)8-11(10)14(17)19/h4,6-8H,2-3,5H2,1H3
InChIKeyVGXJEUUXLXOKMN-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.27
Rot. Bonds4

About 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one

6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one (PubChem CID 169118545) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one
PubChem CID169118545
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one
SMILESCC(=O)CCCn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C14H13BrFNO2/c1-9(18)3-2-5-17-6-4-10-7-12(15)13(16)8-11(10)14(17)19/h4,6-8H,2-3,5H2,1H3
InChIKeyVGXJEUUXLXOKMN-UHFFFAOYSA-N
XLogP3.27
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one?
The IUPAC name of 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one (CID 169118545) is 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one?
The canonical SMILES for 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one is CC(=O)CCCn1ccc2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one?
The InChIKey is VGXJEUUXLXOKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-9(18)3-2-5-17-6-4-10-7-12(15)13(16)8-11(10)14(17)19/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one?
6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one has a molecular weight of 326.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one is sourced from PubChem (CID 169118545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).