9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one

C13H6BrF2NO2 — CID 68759173

IUPAC9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2c(F)cccc2Oc2cc(Br)cc(F)c21
InChIInChI=1S/C13H6BrF2NO2/c14-6-4-8(16)11-10(5-6)19-9-3-1-2-7(15)12(9)17-13(11)18/h1-5H,(H,17,18)
InChIKeyVUPXXWBPMZJLSJ-UHFFFAOYSA-N
MW326.10 g/mol
LogP4.09
Rot. Bonds

About 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one

9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 68759173) has the molecular formula C13H6BrF2NO2 and a molecular weight of 326.10 g/mol. Its IUPAC name is 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID68759173
Molecular FormulaC13H6BrF2NO2
Molecular Weight326.10 g/mol
Exact Mass324.95
IUPAC Name9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2c(F)cccc2Oc2cc(Br)cc(F)c21
InChIInChI=1S/C13H6BrF2NO2/c14-6-4-8(16)11-10(5-6)19-9-3-1-2-7(15)12(9)17-13(11)18/h1-5H,(H,17,18)
InChIKeyVUPXXWBPMZJLSJ-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
4-bromo-7-fluoro-1H-indole-2,3-dione
CID 43555512
1,9-dibromo-10H-phenoxazine
CID 155929141
7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine
CID 159702356
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098328
9-bromo-7-(fluoromethyl)-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-sulfonamide
CID 90845392
4,6,7-trifluoro-1H-indole-2,3-dione
CID 62811095
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
CID 57485433
2-(2,6-difluorophenyl)-1,3-difluorobenzene
CID 13068684
4-bromo-3,3,7-trifluoro-1H-indol-2-one
CID 121361952

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 68759173) is 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2c(F)cccc2Oc2cc(Br)cc(F)c21.
What is the InChIKey of 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is VUPXXWBPMZJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NO2/c14-6-4-8(16)11-10(5-6)19-9-3-1-2-7(15)12(9)17-13(11)18/h1-5H,(H,17,18).
What are the key properties of 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 326.10 g/mol, XLogP of 4.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 68759173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).