3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one

C8H8FNO3 — CID 155236759

IUPAC3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one
SMILESC=C(F)C(=O)N1COCC=CC1=O
InChIInChI=1S/C8H8FNO3/c1-6(9)8(12)10-5-13-4-2-3-7(10)11/h2-3H,1,4-5H2
InChIKeyYRWPDSKTQCOBQJ-UHFFFAOYSA-N
MW185.15 g/mol
LogP0.37
Rot. Bonds1

About 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one

3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one (PubChem CID 155236759) has the molecular formula C8H8FNO3 and a molecular weight of 185.15 g/mol. Its IUPAC name is 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one.

Molecular Properties

Compound Name3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one
PubChem CID155236759
Molecular FormulaC8H8FNO3
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one
SMILESC=C(F)C(=O)N1COCC=CC1=O
InChIInChI=1S/C8H8FNO3/c1-6(9)8(12)10-5-13-4-2-3-7(10)11/h2-3H,1,4-5H2
InChIKeyYRWPDSKTQCOBQJ-UHFFFAOYSA-N
XLogP0.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one?
The IUPAC name of 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one (CID 155236759) is 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one.
What is the SMILES notation for 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one?
The canonical SMILES for 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one is C=C(F)C(=O)N1COCC=CC1=O.
What is the InChIKey of 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one?
The InChIKey is YRWPDSKTQCOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO3/c1-6(9)8(12)10-5-13-4-2-3-7(10)11/h2-3H,1,4-5H2.
What are the key properties of 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one?
3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one has a molecular weight of 185.15 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroprop-2-enoyl)-2,7-dihydro-1,3-oxazepin-4-one is sourced from PubChem (CID 155236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).