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

C14H17NO3 — CID 114337393

IUPAC3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(9-14(17)18)15-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)
InChIKeyBJAZUMTXQWOFJT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.33
Rot. Bonds3

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

3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid (PubChem CID 114337393) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
PubChem CID114337393
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(9-14(17)18)15-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)
InChIKeyBJAZUMTXQWOFJT-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The IUPAC name of 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid (CID 114337393) is 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid.
What is the SMILES notation for 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The canonical SMILES for 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid is CC(CC(=O)O)N1CCCC(=O)c2ccccc21.
What is the InChIKey of 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The InChIKey is BJAZUMTXQWOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(9-14(17)18)15-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid is sourced from PubChem (CID 114337393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).