7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C11H11BrFNO2 — CID 104523606

IUPAC7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc(Br)c(F)cc2O1
InChIInChI=1S/C11H11BrFNO2/c1-11(2)5-10(15)14-8-3-6(12)7(13)4-9(8)16-11/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyKEPMTLPDBNATCB-UHFFFAOYSA-N
MW288.12 g/mol
LogP3.09
Rot. Bonds

About 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523606) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523606
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc(Br)c(F)cc2O1
InChIInChI=1S/C11H11BrFNO2/c1-11(2)5-10(15)14-8-3-6(12)7(13)4-9(8)16-11/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyKEPMTLPDBNATCB-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523606) is 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)CC(=O)Nc2cc(Br)c(F)cc2O1.
What is the InChIKey of 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KEPMTLPDBNATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-11(2)5-10(15)14-8-3-6(12)7(13)4-9(8)16-11/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 288.12 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).