9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C9H7BrFNO2 — CID 104523553

IUPAC9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2c(Br)cc(F)cc21
InChIInChI=1S/C9H7BrFNO2/c10-7-4-5(11)3-6-8(7)14-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13)
InChIKeyMDIPKBCLWWXDLY-UHFFFAOYSA-N
MW260.06 g/mol
LogP1.71
Rot. Bonds

About 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104523553) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104523553
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2c(Br)cc(F)cc21
InChIInChI=1S/C9H7BrFNO2/c10-7-4-5(11)3-6-8(7)14-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13)
InChIKeyMDIPKBCLWWXDLY-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104523553) is 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2c(Br)cc(F)cc21.
What is the InChIKey of 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is MDIPKBCLWWXDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c10-7-4-5(11)3-6-8(7)14-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13).
What are the key properties of 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 260.06 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104523553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).