2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C15H18FNO4 — CID 82142784

IUPAC2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC(C)C1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C15H18FNO4/c1-8(2)12-13(18)17(15(3,4)14(19)20)10-7-9(16)5-6-11(10)21-12/h5-8,12H,1-4H3,(H,19,20)
InChIKeyLFJUNVVZZJKSCF-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.44
Rot. Bonds3

About 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 82142784) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID82142784
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC(C)C1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C15H18FNO4/c1-8(2)12-13(18)17(15(3,4)14(19)20)10-7-9(16)5-6-11(10)21-12/h5-8,12H,1-4H3,(H,19,20)
InChIKeyLFJUNVVZZJKSCF-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 82142784) is 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CC(C)C1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is LFJUNVVZZJKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-8(2)12-13(18)17(15(3,4)14(19)20)10-7-9(16)5-6-11(10)21-12/h5-8,12H,1-4H3,(H,19,20).
What are the key properties of 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82142784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).