6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one

C14H8BrF2N3O — CID 166094292

IUPAC6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(Br)cc1-c1ccc2c(=O)[nH]cc(F)c2c1
InChIInChI=1S/C14H8BrF2N3O/c15-10-4-8(13(18)20-12(10)17)6-1-2-7-9(3-6)11(16)5-19-14(7)21/h1-5H,(H2,18,20)(H,19,21)
InChIKeyOLDNHXBXAFWQAZ-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.21
Rot. Bonds1

About 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one

6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166094292) has the molecular formula C14H8BrF2N3O and a molecular weight of 352.14 g/mol. Its IUPAC name is 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
PubChem CID166094292
Molecular FormulaC14H8BrF2N3O
Molecular Weight352.14 g/mol
Exact Mass350.98
IUPAC Name6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(Br)cc1-c1ccc2c(=O)[nH]cc(F)c2c1
InChIInChI=1S/C14H8BrF2N3O/c15-10-4-8(13(18)20-12(10)17)6-1-2-7-9(3-6)11(16)5-19-14(7)21/h1-5H,(H2,18,20)(H,19,21)
InChIKeyOLDNHXBXAFWQAZ-UHFFFAOYSA-N
XLogP3.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one (CID 166094292) is 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one is Nc1nc(F)c(Br)cc1-c1ccc2c(=O)[nH]cc(F)c2c1.
What is the InChIKey of 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is OLDNHXBXAFWQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O/c15-10-4-8(13(18)20-12(10)17)6-1-2-7-9(3-6)11(16)5-19-14(7)21/h1-5H,(H2,18,20)(H,19,21).
What are the key properties of 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one?
6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 352.14 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).