3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid

C13H15NO4 — CID 82498920

IUPAC3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H15NO4/c1-8(6-13(16)17)9-2-3-11-10(7-9)14-12(15)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVIKZNYMDTLZMHV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.99
Rot. Bonds3

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

3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid (PubChem CID 82498920) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
PubChem CID82498920
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H15NO4/c1-8(6-13(16)17)9-2-3-11-10(7-9)14-12(15)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVIKZNYMDTLZMHV-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
CID 82476602
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759104
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The IUPAC name of 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid (CID 82498920) is 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid.
What is the SMILES notation for 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The canonical SMILES for 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid is CC(CC(=O)O)c1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The InChIKey is VIKZNYMDTLZMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(6-13(16)17)9-2-3-11-10(7-9)14-12(15)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid is sourced from PubChem (CID 82498920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).