8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one

C16H15F3N2O3 — CID 170753256

IUPAC8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESCC(=O)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C16H15F3N2O3/c1-8(22)11-6-10(17)7-12-13(11)20-14(9-2-4-24-5-3-9)21(15(12)23)16(18)19/h6-7,9,16H,2-5H2,1H3
InChIKeyCKPDQFZMLOCZKU-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.03
Rot. Bonds3

About 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one

8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753256) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
PubChem CID170753256
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESCC(=O)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C16H15F3N2O3/c1-8(22)11-6-10(17)7-12-13(11)20-14(9-2-4-24-5-3-9)21(15(12)23)16(18)19/h6-7,9,16H,2-5H2,1H3
InChIKeyCKPDQFZMLOCZKU-UHFFFAOYSA-N
XLogP3.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The IUPAC name of 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one (CID 170753256) is 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The canonical SMILES for 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one is CC(=O)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12.
What is the InChIKey of 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The InChIKey is CKPDQFZMLOCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-8(22)11-6-10(17)7-12-13(11)20-14(9-2-4-24-5-3-9)21(15(12)23)16(18)19/h6-7,9,16H,2-5H2,1H3.
What are the key properties of 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 340.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).