9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C11H12FNO2 — CID 104523489

IUPAC9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cccc(F)c2O1
InChIInChI=1S/C11H12FNO2/c1-11(2)6-9(14)13-8-5-3-4-7(12)10(8)15-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyNPICEHMHPOHGML-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.33
Rot. Bonds

About 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523489) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523489
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cccc(F)c2O1
InChIInChI=1S/C11H12FNO2/c1-11(2)6-9(14)13-8-5-3-4-7(12)10(8)15-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyNPICEHMHPOHGML-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523489) is 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)CC(=O)Nc2cccc(F)c2O1.
What is the InChIKey of 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is NPICEHMHPOHGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-11(2)6-9(14)13-8-5-3-4-7(12)10(8)15-11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 209.22 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).