1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one

C13H13ClFNO — CID 178101525

IUPAC1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one
SMILESCC(C)(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C13H13ClFNO/c1-13(2,3)12-10-7(6-9(17)16-12)4-5-8(15)11(10)14/h4-6H,1-3H3,(H,16,17)
InChIKeyAWSNMAHLEDBDBV-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.62
Rot. Bonds

About 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one

1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one (PubChem CID 178101525) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one
PubChem CID178101525
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one
SMILESCC(C)(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C13H13ClFNO/c1-13(2,3)12-10-7(6-9(17)16-12)4-5-8(15)11(10)14/h4-6H,1-3H3,(H,16,17)
InChIKeyAWSNMAHLEDBDBV-UHFFFAOYSA-N
XLogP3.62
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one (CID 178101525) is 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one is CC(C)(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12.
What is the InChIKey of 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is AWSNMAHLEDBDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-13(2,3)12-10-7(6-9(17)16-12)4-5-8(15)11(10)14/h4-6H,1-3H3,(H,16,17).
What are the key properties of 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one?
1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 253.70 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-chloro-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 178101525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).