[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate

C13H20BrNO4 — CID 118943912

IUPAC[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
SMILESCCCCC[C@H](Br)C1=NC(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H20BrNO4/c1-3-4-5-6-10(14)12-11(19-9(2)16)7-8-18-13(17)15-12/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyIEBAKGFOGQEQMP-QWRGUYRKSA-N
MW334.21 g/mol
LogP3.24
Rot. Bonds6

About [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate

[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate (PubChem CID 118943912) has the molecular formula C13H20BrNO4 and a molecular weight of 334.21 g/mol. Its IUPAC name is [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate.

Molecular Properties

Compound Name[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
PubChem CID118943912
Molecular FormulaC13H20BrNO4
Molecular Weight334.21 g/mol
Exact Mass333.06
IUPAC Name[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
SMILESCCCCC[C@H](Br)C1=NC(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H20BrNO4/c1-3-4-5-6-10(14)12-11(19-9(2)16)7-8-18-13(17)15-12/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyIEBAKGFOGQEQMP-QWRGUYRKSA-N
XLogP3.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate with MolForge

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Related Compounds

[4-(2-methylprop-1-enyl)-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 123660527
[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
CID 118943913
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
2-[(3S)-2-oxooxolan-3-yl]decanamide
CID 175759702
[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
CID 123868795
(3R)-3-octoxyoxolan-2-one
CID 67237543
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
(3S)-3-[(1R)-1-hydroxyhexadecyl]oxolan-2-one
CID 11034763
[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
CID 131991408
[(4S,5R)-4-[(1S)-1-bromohexyl]-4-(2-hydroxyethynyl)-2,2-dioxooxathiazepan-5-yl] acetate
CID 89458244
3-hydroxy-N-(2-oxooxolan-3-yl)tridecanamide
CID 11515162
3-amino-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
CID 146427195

Frequently Asked Questions

What is the IUPAC name of [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate?
The IUPAC name of [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate (CID 118943912) is [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate.
What is the SMILES notation for [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate?
The canonical SMILES for [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate is CCCCC[C@H](Br)C1=NC(=O)OCC[C@@H]1OC(C)=O.
What is the InChIKey of [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate?
The InChIKey is IEBAKGFOGQEQMP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20BrNO4/c1-3-4-5-6-10(14)12-11(19-9(2)16)7-8-18-13(17)15-12/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate?
[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate has a molecular weight of 334.21 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate is sourced from PubChem (CID 118943912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).