4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one

C15H11F2NO2 — CID 53335526

IUPAC4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccccc2CN1c1cc(F)cc(F)c1
InChIInChI=1S/C15H11F2NO2/c16-11-5-12(17)7-13(6-11)18-8-10-3-1-2-4-14(10)20-9-15(18)19/h1-7H,8-9H2
InChIKeyAGKHYKAQVNFVNV-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.89
Rot. Bonds1

About 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one

4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53335526) has the molecular formula C15H11F2NO2 and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53335526
Molecular FormulaC15H11F2NO2
Molecular Weight275.25 g/mol
Exact Mass275.08
IUPAC Name4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccccc2CN1c1cc(F)cc(F)c1
InChIInChI=1S/C15H11F2NO2/c16-11-5-12(17)7-13(6-11)18-8-10-3-1-2-4-14(10)20-9-15(18)19/h1-7H,8-9H2
InChIKeyAGKHYKAQVNFVNV-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one (CID 53335526) is 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one is O=C1COc2ccccc2CN1c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is AGKHYKAQVNFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2/c16-11-5-12(17)7-13(6-11)18-8-10-3-1-2-4-14(10)20-9-15(18)19/h1-7H,8-9H2.
What are the key properties of 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 275.25 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).