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

C9H8FNO2 — CID 55250652

IUPAC7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(F)cc21
InChIInChI=1S/C9H8FNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyYXOJHOVPKUPGIZ-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.95
Rot. Bonds

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

7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 55250652) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID55250652
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(F)cc21
InChIInChI=1S/C9H8FNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyYXOJHOVPKUPGIZ-UHFFFAOYSA-N
XLogP0.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 55250652) is 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is YXOJHOVPKUPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 181.17 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 55250652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).