6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one

C12H15FN2O2 — CID 14517645

IUPAC6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C12H15FN2O2/c1-2-3-4-15-10-6-9(14)8(13)5-11(10)17-7-12(15)16/h5-6H,2-4,7,14H2,1H3
InChIKeyWXANKZPEEUETRP-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.93
Rot. Bonds3

About 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one

6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 14517645) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one
PubChem CID14517645
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C12H15FN2O2/c1-2-3-4-15-10-6-9(14)8(13)5-11(10)17-7-12(15)16/h5-6H,2-4,7,14H2,1H3
InChIKeyWXANKZPEEUETRP-UHFFFAOYSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.93
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-4-butyl-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one (CID 14517645) is 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one is CCCCN1C(=O)COc2cc(F)c(N)cc21.
What is the InChIKey of 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is WXANKZPEEUETRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-2-3-4-15-10-6-9(14)8(13)5-11(10)17-7-12(15)16/h5-6H,2-4,7,14H2,1H3.
What are the key properties of 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one?
6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 238.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-butyl-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 14517645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).