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

C18H10F3N3O2 — CID 166085753

IUPAC3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)11-5-6-14-13(7-11)16(25)24(17(26)23-14)15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,26)
InChIKeyNQSBAHWUQJOCAW-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.25
Rot. Bonds1

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

3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 166085753) has the molecular formula C18H10F3N3O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID166085753
Molecular FormulaC18H10F3N3O2
Molecular Weight357.29 g/mol
Exact Mass357.07
IUPAC Name3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)11-5-6-14-13(7-11)16(25)24(17(26)23-14)15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,26)
InChIKeyNQSBAHWUQJOCAW-UHFFFAOYSA-N
XLogP3.25
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-1-(piperidin-1-yl)isoquinoline-4-carboxamide
CID 16031303
(3S)-1-(2-cyclopropylethyl)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxamide
CID 137632887
2-Mercapto-6-methyl-3-(3-pyridyl)-3,4-dihydroquinazolin-4-one
CID 2725833
N-(2,4-dimethylphenyl)-N'-{[4-(trifluoromethyl)-3-pyridinyl]carbonyl}urea
CID 2727060
B-Cell Immunosuppressant
CID 9797013
N-(p-(Trifluoromethyl)phenyl)quinoline-8-carboxamide
CID 10495593
N-methyl-7-(2-(3-(4-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11750387
2-(quinolin-4-ylmethyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24958841
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 46939323
N-[[1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692193
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567464
4-fluoro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567604

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 166085753) is 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2ccc(C(F)(F)F)cc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is NQSBAHWUQJOCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2/c19-18(20,21)11-5-6-14-13(7-11)16(25)24(17(26)23-14)15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,26).
What are the key properties of 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 357.29 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166085753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).