7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C24H15ClFN3O3 — CID 170772694

IUPAC7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(F)c(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C24H15ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-12H,1H3,(H,28,31)
InChIKeyWCPYISBMBFEOGB-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.70
Rot. Bonds3

About 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772694) has the molecular formula C24H15ClFN3O3 and a molecular weight of 447.85 g/mol. Its IUPAC name is 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772694
Molecular FormulaC24H15ClFN3O3
Molecular Weight447.85 g/mol
Exact Mass447.08
IUPAC Name7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(F)c(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C24H15ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-12H,1H3,(H,28,31)
InChIKeyWCPYISBMBFEOGB-UHFFFAOYSA-N
XLogP4.70
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772694) is 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is COc1cc(F)c(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1.
What is the InChIKey of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is WCPYISBMBFEOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-12H,1H3,(H,28,31).
What are the key properties of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 447.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).