6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C17H9ClFN3O2 — CID 166085920

IUPAC6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2c(F)cc(Cl)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C17H9ClFN3O2/c18-10-5-12-15(13(19)6-10)21-17(24)22(16(12)23)14-8-20-7-9-3-1-2-4-11(9)14/h1-8H,(H,21,24)
InChIKeyCERWYVCLUAZITP-UHFFFAOYSA-N
MW341.73 g/mol
LogP3.02
Rot. Bonds1

About 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 166085920) has the molecular formula C17H9ClFN3O2 and a molecular weight of 341.73 g/mol. Its IUPAC name is 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID166085920
Molecular FormulaC17H9ClFN3O2
Molecular Weight341.73 g/mol
Exact Mass341.04
IUPAC Name6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2c(F)cc(Cl)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C17H9ClFN3O2/c18-10-5-12-15(13(19)6-10)21-17(24)22(16(12)23)14-8-20-7-9-3-1-2-4-11(9)14/h1-8H,(H,21,24)
InChIKeyCERWYVCLUAZITP-UHFFFAOYSA-N
XLogP3.02
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 166085920) is 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2c(F)cc(Cl)cc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is CERWYVCLUAZITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O2/c18-10-5-12-15(13(19)6-10)21-17(24)22(16(12)23)14-8-20-7-9-3-1-2-4-11(9)14/h1-8H,(H,21,24).
What are the key properties of 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 341.73 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166085920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).