6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

C11H13FN2O2 — CID 14648657

IUPAC6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H13FN2O2/c1-6(2)14-9-4-8(13)7(12)3-10(9)16-5-11(14)15/h3-4,6H,5,13H2,1-2H3
InChIKeyIITKTZAAMOQCKG-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.54
Rot. Bonds1

About 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 14648657) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID14648657
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H13FN2O2/c1-6(2)14-9-4-8(13)7(12)3-10(9)16-5-11(14)15/h3-4,6H,5,13H2,1-2H3
InChIKeyIITKTZAAMOQCKG-UHFFFAOYSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (CID 14648657) is 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2cc(F)c(N)cc21.
What is the InChIKey of 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is IITKTZAAMOQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-6(2)14-9-4-8(13)7(12)3-10(9)16-5-11(14)15/h3-4,6H,5,13H2,1-2H3.
What are the key properties of 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?
6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 224.23 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14648657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).