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

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Related Compounds

3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
3-(1-aminoethyl)-2-(1-benzofuran-5-yl)-8-chloroisoquinolin-1-one
CID 78060225
3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
CID 71273967
3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 78044037
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
CID 175039954
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-6-methoxypyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-6-methoxypyrimidin-2-amine;methane
CID 157339893
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 71232843

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).