7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C23H13ClFN3O2 — CID 170772233

IUPAC7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(F)cccc3Cl)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C23H13ClFN3O2/c24-17-6-3-7-18(25)21(17)13-8-9-16-19(10-13)27-23(30)28(22(16)29)20-12-26-11-14-4-1-2-5-15(14)20/h1-12H,(H,27,30)
InChIKeySSSUIZMUXFWQHG-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.69
Rot. Bonds2

About 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772233) has the molecular formula C23H13ClFN3O2 and a molecular weight of 417.83 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772233
Molecular FormulaC23H13ClFN3O2
Molecular Weight417.83 g/mol
Exact Mass417.07
IUPAC Name7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(F)cccc3Cl)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C23H13ClFN3O2/c24-17-6-3-7-18(25)21(17)13-8-9-16-19(10-13)27-23(30)28(22(16)29)20-12-26-11-14-4-1-2-5-15(14)20/h1-12H,(H,27,30)
InChIKeySSSUIZMUXFWQHG-UHFFFAOYSA-N
XLogP4.69
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772233) is 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(F)cccc3Cl)ccc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is SSSUIZMUXFWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFN3O2/c24-17-6-3-7-18(25)21(17)13-8-9-16-19(10-13)27-23(30)28(22(16)29)20-12-26-11-14-4-1-2-5-15(14)20/h1-12H,(H,27,30).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 417.83 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).