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

C24H16FN3O3 — CID 170772575

IUPAC7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1ccc(F)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C24H16FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-13H,1H3,(H,27,30)
InChIKeyPRFOEZCGFXNFQG-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.04
Rot. Bonds3

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

7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772575) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772575
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1ccc(F)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C24H16FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-13H,1H3,(H,27,30)
InChIKeyPRFOEZCGFXNFQG-UHFFFAOYSA-N
XLogP4.04
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772575) is 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is COc1ccc(F)c(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1.
What is the InChIKey of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is PRFOEZCGFXNFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-13H,1H3,(H,27,30).
What are the key properties of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 413.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).