6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C11H11ClFNO — CID 114489009

IUPAC6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCC1Cc2c(ccc(Cl)c2F)C(=O)N1
InChIInChI=1S/C11H11ClFNO/c1-2-6-5-8-7(11(15)14-6)3-4-9(12)10(8)13/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyAJICXDAOBRQEFD-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.54
Rot. Bonds1

About 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 114489009) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID114489009
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCC1Cc2c(ccc(Cl)c2F)C(=O)N1
InChIInChI=1S/C11H11ClFNO/c1-2-6-5-8-7(11(15)14-6)3-4-9(12)10(8)13/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyAJICXDAOBRQEFD-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 114489009) is 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CCC1Cc2c(ccc(Cl)c2F)C(=O)N1.
What is the InChIKey of 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is AJICXDAOBRQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-2-6-5-8-7(11(15)14-6)3-4-9(12)10(8)13/h3-4,6H,2,5H2,1H3,(H,14,15).
What are the key properties of 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 227.67 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 114489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).