methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate

C13H15NO4 — CID 43627739

IUPACmethyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CCOc2ccccc21
InChIInChI=1S/C13H15NO4/c1-17-13(16)6-8-14-10-4-2-3-5-11(10)18-9-7-12(14)15/h2-5H,6-9H2,1H3
InChIKeyFUMBICNOGWAIBG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate

methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate (PubChem CID 43627739) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
PubChem CID43627739
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CCOc2ccccc21
InChIInChI=1S/C13H15NO4/c1-17-13(16)6-8-14-10-4-2-3-5-11(10)18-9-7-12(14)15/h2-5H,6-9H2,1H3
InChIKeyFUMBICNOGWAIBG-UHFFFAOYSA-N
XLogP1.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
CID 69319529
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 113366563
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630130
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630114

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate?
The IUPAC name of methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate (CID 43627739) is methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate?
The canonical SMILES for methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate is COC(=O)CCN1C(=O)CCOc2ccccc21.
What is the InChIKey of methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate?
The InChIKey is FUMBICNOGWAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)6-8-14-10-4-2-3-5-11(10)18-9-7-12(14)15/h2-5H,6-9H2,1H3.
What are the key properties of methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate?
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate has a molecular weight of 249.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate is sourced from PubChem (CID 43627739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).