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

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

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Related Compounds

4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162667681
[1-(3-Chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 15987624
N-[3-(8-aminoquinolin-4-yl)phenyl]-3-chloro-4-(trifluoromethyl)benzamide
CID 76320812
N-[3-(8-acetamidoquinolin-4-yl)phenyl]-3-chloro-4-(trifluoromethyl)benzamide
CID 76320816
ALP-POS-6f6ae286-1
CID 169423089
1-[[(3-Chlorophenyl)amino]carbonyl]-4-[4-[[7-(trifluoromethyl)-4-quinolinyl]amino]benzoyl]piperazine
CID 13544859
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide
CID 123419898
3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 166085753
1-(2-chloro-6-fluorobenzyl)-3-phenethylpyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 18569562
N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 126476822
US20240116946, Example 37
CID 171902632
US20240116946, Example 38
CID 171902633

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).