7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H9BrFNO2 — CID 82233598

IUPAC7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(F)cc(Br)cc2NC1=O
InChIInChI=1S/C10H9BrFNO2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyDEEDVEGNJKJSED-UHFFFAOYSA-N
MW274.09 g/mol
LogP2.56
Rot. Bonds

About 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82233598) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82233598
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(F)cc(Br)cc2NC1=O
InChIInChI=1S/C10H9BrFNO2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyDEEDVEGNJKJSED-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230450
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234192
9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231576
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232155
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098328
(3S)-6,8-difluoro-3-methyl-2,3-dihydrochromen-4-one
CID 59318441
(2R)-6,8-difluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 94975892
8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 87121614
9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232993
1-(4-bromo-2-fluorophenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79777988
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82233598) is 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1COc2c(F)cc(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is DEEDVEGNJKJSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 274.09 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).