3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid

C13H15NO4 — CID 82232417

IUPAC3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCN1C(=O)CCOc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C13H15NO4/c1-14-10-8-9(3-5-13(16)17)2-4-11(10)18-7-6-12(14)15/h2,4,8H,3,5-7H2,1H3,(H,16,17)
InChIKeyPJANYJAEJATRTN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds3

About 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid

3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid (PubChem CID 82232417) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
PubChem CID82232417
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCN1C(=O)CCOc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C13H15NO4/c1-14-10-8-9(3-5-13(16)17)2-4-11(10)18-7-6-12(14)15/h2,4,8H,3,5-7H2,1H3,(H,16,17)
InChIKeyPJANYJAEJATRTN-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylpropanamide
CID 110778369
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
N-cyclohexyl-2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)acetamide
CID 110770827
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-pentylacetamide
CID 110770862
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
1-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylurea
CID 110774643
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid (CID 82232417) is 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid is CN1C(=O)CCOc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The InChIKey is PJANYJAEJATRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-10-8-9(3-5-13(16)17)2-4-11(10)18-7-6-12(14)15/h2,4,8H,3,5-7H2,1H3,(H,16,17).
What are the key properties of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid is sourced from PubChem (CID 82232417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).