3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one

C15H10ClFN2O — CID 43341017

IUPAC3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C15H10ClFN2O/c16-12-8-10(17)5-6-13(12)19-14(18)7-9-3-1-2-4-11(9)15(19)20/h1-8H,18H2
InChIKeyUXYHGXLYAAMCTQ-UHFFFAOYSA-N
MW288.71 g/mol
LogP3.37
Rot. Bonds1

About 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one

3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one (PubChem CID 43341017) has the molecular formula C15H10ClFN2O and a molecular weight of 288.71 g/mol. Its IUPAC name is 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
PubChem CID43341017
Molecular FormulaC15H10ClFN2O
Molecular Weight288.71 g/mol
Exact Mass288.05
IUPAC Name3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C15H10ClFN2O/c16-12-8-10(17)5-6-13(12)19-14(18)7-9-3-1-2-4-11(9)15(19)20/h1-8H,18H2
InChIKeyUXYHGXLYAAMCTQ-UHFFFAOYSA-N
XLogP3.37
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2,4-dichlorophenyl)isoquinolin-1-one
CID 43341028
3-amino-2-(2-chloro-4,6-difluorophenyl)isoquinolin-1-one
CID 83073965
3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
CID 104724969
3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61064406
3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
CID 43341031
3-amino-2-(2,6-dichloro-3-methylphenyl)isoquinolin-1-one
CID 43162653
3-amino-2-(4-bromophenyl)isoquinolin-1-one
CID 43341002
3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one
CID 43617222
1-(2-chloro-4-fluorophenyl)indole
CID 139914970
1-(2-chloro-4-fluorophenyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112598213
5-chloro-1-(2-chloro-4-fluorophenyl)-6-fluorobenzimidazol-2-amine
CID 66078502
N-(2-chloro-4-fluorophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354365

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one (CID 43341017) is 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one is Nc1cc2ccccc2c(=O)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one?
The InChIKey is UXYHGXLYAAMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O/c16-12-8-10(17)5-6-13(12)19-14(18)7-9-3-1-2-4-11(9)15(19)20/h1-8H,18H2.
What are the key properties of 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one?
3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one has a molecular weight of 288.71 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 43341017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).