8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one

C15H18F2N4O — CID 169154980

IUPAC8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C15H18F2N4O/c1-8-4-10(9(2)18)12-11(5-8)13(22)20(3)14(19-12)21-6-15(16,17)7-21/h4-5,9H,6-7,18H2,1-3H3/t9-/m1/s1
InChIKeyROYQBSYVIFQWBZ-SECBINFHSA-N
MW308.33 g/mol
LogP1.72
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one

8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 169154980) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one
PubChem CID169154980
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C15H18F2N4O/c1-8-4-10(9(2)18)12-11(5-8)13(22)20(3)14(19-12)21-6-15(16,17)7-21/h4-5,9H,6-7,18H2,1-3H3/t9-/m1/s1
InChIKeyROYQBSYVIFQWBZ-SECBINFHSA-N
XLogP1.72
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one (CID 169154980) is 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one is Cc1cc([C@@H](C)N)c2nc(N3CC(F)(F)C3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one?
The InChIKey is ROYQBSYVIFQWBZ-SECBINFHSA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-8-4-10(9(2)18)12-11(5-8)13(22)20(3)14(19-12)21-6-15(16,17)7-21/h4-5,9H,6-7,18H2,1-3H3/t9-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 308.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoroazetidin-1-yl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169154980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).