2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione

C20H14BrFN2O3 — CID 67124418

IUPAC2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(Br)c(CCN2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C20H14BrFN2O3/c1-27-18-14-10-11(22)6-7-15(14)23-16(17(18)21)8-9-24-19(25)12-4-2-3-5-13(12)20(24)26/h2-7,10H,8-9H2,1H3
InChIKeyCCKZXLFLCNAXHW-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.98
Rot. Bonds4

About 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione

2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 67124418) has the molecular formula C20H14BrFN2O3 and a molecular weight of 429.25 g/mol. Its IUPAC name is 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID67124418
Molecular FormulaC20H14BrFN2O3
Molecular Weight429.25 g/mol
Exact Mass428.02
IUPAC Name2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(Br)c(CCN2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C20H14BrFN2O3/c1-27-18-14-10-11(22)6-7-15(14)23-16(17(18)21)8-9-24-19(25)12-4-2-3-5-13(12)20(24)26/h2-7,10H,8-9H2,1H3
InChIKeyCCKZXLFLCNAXHW-UHFFFAOYSA-N
XLogP3.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione (CID 67124418) is 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione is COc1c(Br)c(CCN2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12.
What is the InChIKey of 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is CCKZXLFLCNAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O3/c1-27-18-14-10-11(22)6-7-15(14)23-16(17(18)21)8-9-24-19(25)12-4-2-3-5-13(12)20(24)26/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 429.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67124418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).