6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C19H13F2N3O2 — CID 166085752

IUPAC6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCC(F)(F)c1ccc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2c1
InChIInChI=1S/C19H13F2N3O2/c1-19(20,21)12-6-7-15-14(8-12)17(25)24(18(26)23-15)16-10-22-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,23,26)
InChIKeyFOVNQGXUVAIEEL-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.34
Rot. Bonds2

About 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 166085752) has the molecular formula C19H13F2N3O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID166085752
Molecular FormulaC19H13F2N3O2
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCC(F)(F)c1ccc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2c1
InChIInChI=1S/C19H13F2N3O2/c1-19(20,21)12-6-7-15-14(8-12)17(25)24(18(26)23-15)16-10-22-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,23,26)
InChIKeyFOVNQGXUVAIEEL-UHFFFAOYSA-N
XLogP3.34
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
3-isoquinolin-4-yl-7-naphthalen-2-yl-1H-quinazoline-2,4-dione
CID 170773945
7-(2-chlorophenyl)-3-isoquinolin-4-yl-6-methyl-1H-quinazoline-2,4-dione
CID 170772873
4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 166085876
7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772818
7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772575
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772233
3-pyridin-3-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261306
3-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)benzonitrile
CID 170773098
7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773339
4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 170773511
7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772694

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 166085752) is 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is CC(F)(F)c1ccc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2c1.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is FOVNQGXUVAIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2/c1-19(20,21)12-6-7-15-14(8-12)17(25)24(18(26)23-15)16-10-22-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,23,26).
What are the key properties of 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 353.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166085752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).