4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one

C14H17FN2O3 — CID 15675958

IUPAC4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESCc1c(NCC2CCCOC2)cc2oc(=O)[nH]c2c1F
InChIInChI=1S/C14H17FN2O3/c1-8-10(16-6-9-3-2-4-19-7-9)5-11-13(12(8)15)17-14(18)20-11/h5,9,16H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyLIAAQLVVHBKWIM-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.41
Rot. Bonds3

About 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one

4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 15675958) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID15675958
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESCc1c(NCC2CCCOC2)cc2oc(=O)[nH]c2c1F
InChIInChI=1S/C14H17FN2O3/c1-8-10(16-6-9-3-2-4-19-7-9)5-11-13(12(8)15)17-14(18)20-11/h5,9,16H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyLIAAQLVVHBKWIM-UHFFFAOYSA-N
XLogP2.41
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one (CID 15675958) is 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one is Cc1c(NCC2CCCOC2)cc2oc(=O)[nH]c2c1F.
What is the InChIKey of 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is LIAAQLVVHBKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8-10(16-6-9-3-2-4-19-7-9)5-11-13(12(8)15)17-14(18)20-11/h5,9,16H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one?
4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 280.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-6-(oxan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15675958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).