2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one

C16H17F3N4O — CID 169155198

IUPAC2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one
SMILES[H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H17F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-8,20H,3-6H2,1-2H3/b20-9+
InChIKeyRCAYBJLXAQLODK-AWQFTUOYSA-N
MW338.33 g/mol
LogP2.70
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one

2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one (PubChem CID 169155198) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one
PubChem CID169155198
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one
SMILES[H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H17F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-8,20H,3-6H2,1-2H3/b20-9+
InChIKeyRCAYBJLXAQLODK-AWQFTUOYSA-N
XLogP2.70
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one (CID 169155198) is 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one is [H]/N=C(\C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one?
The InChIKey is RCAYBJLXAQLODK-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-8,20H,3-6H2,1-2H3/b20-9+.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one?
2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one has a molecular weight of 338.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 169155198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).