7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C17H24BrNO2 — CID 104526666

IUPAC7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCCCCCC(Br)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H24BrNO2/c1-2-3-4-5-6-7-15(18)13-8-9-16-14(12-13)17(20)19-10-11-21-16/h8-9,12,15H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyHURHELXOVZAVBB-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.61
Rot. Bonds7

About 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526666) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526666
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCCCCCC(Br)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H24BrNO2/c1-2-3-4-5-6-7-15(18)13-8-9-16-14(12-13)17(20)19-10-11-21-16/h8-9,12,15H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyHURHELXOVZAVBB-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526666) is 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCCCCCCC(Br)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HURHELXOVZAVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-2-3-4-5-6-7-15(18)13-8-9-16-14(12-13)17(20)19-10-11-21-16/h8-9,12,15H,2-7,10-11H2,1H3,(H,19,20).
What are the key properties of 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 354.29 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).