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

C10H10FNO2 — CID 115098328

IUPAC6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2cccc(F)c2NC1=O
InChIInChI=1S/C10H10FNO2/c1-6-5-14-8-4-2-3-7(11)9(8)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyXKUJWRDGNKOHAA-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.79
Rot. Bonds

About 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 115098328) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID115098328
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2cccc(F)c2NC1=O
InChIInChI=1S/C10H10FNO2/c1-6-5-14-8-4-2-3-7(11)9(8)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyXKUJWRDGNKOHAA-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 115098328) is 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1COc2cccc(F)c2NC1=O.
What is the InChIKey of 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XKUJWRDGNKOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-6-5-14-8-4-2-3-7(11)9(8)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 195.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 115098328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).