8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one

C16H16F2N2O2 — CID 169154595

IUPAC8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(C3CC(F)(F)C3)nc12
InChIInChI=1S/C16H16F2N2O2/c1-8-4-11(9(2)21)13-12(5-8)15(22)20(3)14(19-13)10-6-16(17,18)7-10/h4-5,10H,6-7H2,1-3H3
InChIKeyYKPKXKOLLPHYGW-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.96
Rot. Bonds2

About 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one

8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one (PubChem CID 169154595) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
PubChem CID169154595
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(C3CC(F)(F)C3)nc12
InChIInChI=1S/C16H16F2N2O2/c1-8-4-11(9(2)21)13-12(5-8)15(22)20(3)14(19-13)10-6-16(17,18)7-10/h4-5,10H,6-7H2,1-3H3
InChIKeyYKPKXKOLLPHYGW-UHFFFAOYSA-N
XLogP2.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one (CID 169154595) is 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one is CC(=O)c1cc(C)cc2c(=O)n(C)c(C3CC(F)(F)C3)nc12.
What is the InChIKey of 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one?
The InChIKey is YKPKXKOLLPHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-8-4-11(9(2)21)13-12(5-8)15(22)20(3)14(19-13)10-6-16(17,18)7-10/h4-5,10H,6-7H2,1-3H3.
What are the key properties of 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one?
8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one has a molecular weight of 306.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169154595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).