2-fluoro-3-isoquinolin-7-ylbut-2-enamide

C13H11FN2O — CID 54428699

IUPAC2-fluoro-3-isoquinolin-7-ylbut-2-enamide
SMILESCC(=C(F)C(N)=O)c1ccc2ccncc2c1
InChIInChI=1S/C13H11FN2O/c1-8(12(14)13(15)17)10-3-2-9-4-5-16-7-11(9)6-10/h2-7H,1H3,(H2,15,17)
InChIKeyWFYSBYIFAXPLJT-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.42
Rot. Bonds2

About 2-fluoro-3-isoquinolin-7-ylbut-2-enamide

2-fluoro-3-isoquinolin-7-ylbut-2-enamide (PubChem CID 54428699) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-fluoro-3-isoquinolin-7-ylbut-2-enamide.

Molecular Properties

Compound Name2-fluoro-3-isoquinolin-7-ylbut-2-enamide
PubChem CID54428699
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name2-fluoro-3-isoquinolin-7-ylbut-2-enamide
SMILESCC(=C(F)C(N)=O)c1ccc2ccncc2c1
InChIInChI=1S/C13H11FN2O/c1-8(12(14)13(15)17)10-3-2-9-4-5-16-7-11(9)6-10/h2-7H,1H3,(H2,15,17)
InChIKeyWFYSBYIFAXPLJT-UHFFFAOYSA-N
XLogP2.42
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isoquinolin-7-ylbut-2-enamide?
The IUPAC name of 2-fluoro-3-isoquinolin-7-ylbut-2-enamide (CID 54428699) is 2-fluoro-3-isoquinolin-7-ylbut-2-enamide.
What is the SMILES notation for 2-fluoro-3-isoquinolin-7-ylbut-2-enamide?
The canonical SMILES for 2-fluoro-3-isoquinolin-7-ylbut-2-enamide is CC(=C(F)C(N)=O)c1ccc2ccncc2c1.
What is the InChIKey of 2-fluoro-3-isoquinolin-7-ylbut-2-enamide?
The InChIKey is WFYSBYIFAXPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-8(12(14)13(15)17)10-3-2-9-4-5-16-7-11(9)6-10/h2-7H,1H3,(H2,15,17).
What are the key properties of 2-fluoro-3-isoquinolin-7-ylbut-2-enamide?
2-fluoro-3-isoquinolin-7-ylbut-2-enamide has a molecular weight of 230.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isoquinolin-7-ylbut-2-enamide is sourced from PubChem (CID 54428699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).