3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one

C17H14ClFN2O — CID 71232889

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O/c1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13/h2-10H,20H2,1H3/t10-/m0/s1
InChIKeyHFRSOYRNTLUMQN-JTQLQIEISA-N
MW316.76 g/mol
LogP3.80
Rot. Bonds2

About 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one (PubChem CID 71232889) has the molecular formula C17H14ClFN2O and a molecular weight of 316.76 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
PubChem CID71232889
Molecular FormulaC17H14ClFN2O
Molecular Weight316.76 g/mol
Exact Mass316.08
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O/c1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13/h2-10H,20H2,1H3/t10-/m0/s1
InChIKeyHFRSOYRNTLUMQN-JTQLQIEISA-N
XLogP3.80
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one (CID 71232889) is 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one?
The InChIKey is HFRSOYRNTLUMQN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClFN2O/c1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13/h2-10H,20H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one has a molecular weight of 316.76 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 71232889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).