3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one

C9H11NO2 — CID 144786677

IUPAC3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOC2=CCCC=C12
InChIInChI=1S/C9H11NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyLVIICQWPRULHEI-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.74
Rot. Bonds

About 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one

3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one (PubChem CID 144786677) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one
PubChem CID144786677
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOC2=CCCC=C12
InChIInChI=1S/C9H11NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyLVIICQWPRULHEI-UHFFFAOYSA-N
XLogP0.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one (CID 144786677) is 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOC2=CCCC=C12.
What is the InChIKey of 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is LVIICQWPRULHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h3-4H,1-2,5-6H2,(H,10,11).
What are the key properties of 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one?
3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 165.19 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 144786677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).