3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one

C13H8BrNO2 — CID 57485433

IUPAC3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(Br)ccc2Oc2ccccc21
InChIInChI=1S/C13H8BrNO2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)
InChIKeyNKZPYLFMCUHDHH-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.81
Rot. Bonds

About 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one

3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 57485433) has the molecular formula C13H8BrNO2 and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID57485433
Molecular FormulaC13H8BrNO2
Molecular Weight290.12 g/mol
Exact Mass288.97
IUPAC Name3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(Br)ccc2Oc2ccccc21
InChIInChI=1S/C13H8BrNO2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)
InChIKeyNKZPYLFMCUHDHH-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571385
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one
CID 177442035
2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione
CID 4529084
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716799
N-methyl-6-oxo-N-phenyl-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 42648434
3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine
CID 4184197
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716796

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one (CID 57485433) is 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(Br)ccc2Oc2ccccc21.
What is the InChIKey of 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is NKZPYLFMCUHDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16).
What are the key properties of 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one?
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 290.12 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 57485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).