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

C13H10BrFN2O3 — CID 166321047

IUPAC1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone
SMILESO=C(Cc1ccon1)N1CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C13H10BrFN2O3/c14-9-6-11-12(7-10(9)15)19-4-2-17(11)13(18)5-8-1-3-20-16-8/h1,3,6-7H,2,4-5H2
InChIKeyBVOHVRQAHFLUKT-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.54
Rot. Bonds2

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

1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone (PubChem CID 166321047) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone
PubChem CID166321047
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone
SMILESO=C(Cc1ccon1)N1CCOc2cc(F)c(Br)cc21
InChIInChI=1S/C13H10BrFN2O3/c14-9-6-11-12(7-10(9)15)19-4-2-17(11)13(18)5-8-1-3-20-16-8/h1,3,6-7H,2,4-5H2
InChIKeyBVOHVRQAHFLUKT-UHFFFAOYSA-N
XLogP2.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone with MolForge

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
CID 75504807
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2-oxazol-3-yl)ethanone
CID 110853293
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
CID 166358373
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(1,2-oxazol-3-yl)ethanone
CID 75483818
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone (CID 166321047) is 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone is O=C(Cc1ccon1)N1CCOc2cc(F)c(Br)cc21.
What is the InChIKey of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone?
The InChIKey is BVOHVRQAHFLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-6-11-12(7-10(9)15)19-4-2-17(11)13(18)5-8-1-3-20-16-8/h1,3,6-7H,2,4-5H2.
What are the key properties of 1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone?
1-(6-bromo-7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1,2-oxazol-3-yl)ethanone has a molecular weight of 341.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 166321047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).