4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one

C17H14ClFN2O2 — CID 71576460

IUPAC4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one
SMILESNCCOc1c(-c2ccc(Cl)cc2)[nH]c(=O)c2cc(F)ccc12
InChIInChI=1S/C17H14ClFN2O2/c18-11-3-1-10(2-4-11)15-16(23-8-7-20)13-6-5-12(19)9-14(13)17(22)21-15/h1-6,9H,7-8,20H2,(H,21,22)
InChIKeyGSHBUCNCWYHWKA-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one

4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one (PubChem CID 71576460) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one
PubChem CID71576460
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one
SMILESNCCOc1c(-c2ccc(Cl)cc2)[nH]c(=O)c2cc(F)ccc12
InChIInChI=1S/C17H14ClFN2O2/c18-11-3-1-10(2-4-11)15-16(23-8-7-20)13-6-5-12(19)9-14(13)17(22)21-15/h1-6,9H,7-8,20H2,(H,21,22)
InChIKeyGSHBUCNCWYHWKA-UHFFFAOYSA-N
XLogP3.33
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one (CID 71576460) is 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one is NCCOc1c(-c2ccc(Cl)cc2)[nH]c(=O)c2cc(F)ccc12.
What is the InChIKey of 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is GSHBUCNCWYHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c18-11-3-1-10(2-4-11)15-16(23-8-7-20)13-6-5-12(19)9-14(13)17(22)21-15/h1-6,9H,7-8,20H2,(H,21,22).
What are the key properties of 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one?
4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 332.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 71576460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).