4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one

C16H13FN2O — CID 118021689

IUPAC4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2ccc(F)c(N)c2)c2ccccc2c1=O
InChIInChI=1S/C16H13FN2O/c1-19-9-13(10-6-7-14(17)15(18)8-10)11-4-2-3-5-12(11)16(19)20/h2-9H,18H2,1H3
InChIKeyKADNCCKCYIHLKL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.93
Rot. Bonds1

About 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one

4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one (PubChem CID 118021689) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
PubChem CID118021689
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2ccc(F)c(N)c2)c2ccccc2c1=O
InChIInChI=1S/C16H13FN2O/c1-19-9-13(10-6-7-14(17)15(18)8-10)11-4-2-3-5-12(11)16(19)20/h2-9H,18H2,1H3
InChIKeyKADNCCKCYIHLKL-UHFFFAOYSA-N
XLogP2.93
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one (CID 118021689) is 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one is Cn1cc(-c2ccc(F)c(N)c2)c2ccccc2c1=O.
What is the InChIKey of 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one?
The InChIKey is KADNCCKCYIHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-19-9-13(10-6-7-14(17)15(18)8-10)11-4-2-3-5-12(11)16(19)20/h2-9H,18H2,1H3.
What are the key properties of 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one?
4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one has a molecular weight of 268.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).