1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone

C12H13BrFNO3 — CID 129488431

IUPAC1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone
SMILESCCOCC(=O)N1CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrFNO3/c1-2-17-7-12(16)15-3-4-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
InChIKeyWIEDTXBGESDSHZ-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.35
Rot. Bonds3

About 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone

1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone (PubChem CID 129488431) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone.

Molecular Properties

Compound Name1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone
PubChem CID129488431
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone
SMILESCCOCC(=O)N1CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrFNO3/c1-2-17-7-12(16)15-3-4-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
InChIKeyWIEDTXBGESDSHZ-UHFFFAOYSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone?
The IUPAC name of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone (CID 129488431) is 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone.
What is the SMILES notation for 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone?
The canonical SMILES for 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone is CCOCC(=O)N1CCOc2cc(F)c(Br)cc21.
What is the InChIKey of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone?
The InChIKey is WIEDTXBGESDSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-2-17-7-12(16)15-3-4-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone?
1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone has a molecular weight of 318.14 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-ethoxyethanone is sourced from PubChem (CID 129488431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).