6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one

C14H14BrF2NO — CID 176687985

IUPAC6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1cc(F)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C14H14BrF2NO/c1-2-3-4-5-18-8-13(17)9-6-11(15)12(16)7-10(9)14(18)19/h6-8H,2-5H2,1H3
InChIKeyZHNWCJJSZADJHM-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.23
Rot. Bonds4

About 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one

6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one (PubChem CID 176687985) has the molecular formula C14H14BrF2NO and a molecular weight of 330.17 g/mol. Its IUPAC name is 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one
PubChem CID176687985
Molecular FormulaC14H14BrF2NO
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1cc(F)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C14H14BrF2NO/c1-2-3-4-5-18-8-13(17)9-6-11(15)12(16)7-10(9)14(18)19/h6-8H,2-5H2,1H3
InChIKeyZHNWCJJSZADJHM-UHFFFAOYSA-N
XLogP4.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one?
The IUPAC name of 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one (CID 176687985) is 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one?
The canonical SMILES for 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one is CCCCCn1cc(F)c2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one?
The InChIKey is ZHNWCJJSZADJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NO/c1-2-3-4-5-18-8-13(17)9-6-11(15)12(16)7-10(9)14(18)19/h6-8H,2-5H2,1H3.
What are the key properties of 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one?
6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one has a molecular weight of 330.17 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,7-difluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 176687985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).