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

C14H17NO4 — CID 114337384

IUPAC3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
SMILESO=C(O)CC(O)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO4/c16-10(8-14(18)19)9-15-7-3-6-13(17)11-4-1-2-5-12(11)15/h1-2,4-5,10,16H,3,6-9H2,(H,18,19)
InChIKeyFEPDIKJWLIZXHD-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.31
Rot. Bonds4

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

3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid (PubChem CID 114337384) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
PubChem CID114337384
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
SMILESO=C(O)CC(O)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO4/c16-10(8-14(18)19)9-15-7-3-6-13(17)11-4-1-2-5-12(11)15/h1-2,4-5,10,16H,3,6-9H2,(H,18,19)
InChIKeyFEPDIKJWLIZXHD-UHFFFAOYSA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid (CID 114337384) is 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid is O=C(O)CC(O)CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
The InChIKey is FEPDIKJWLIZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-10(8-14(18)19)9-15-7-3-6-13(17)11-4-1-2-5-12(11)15/h1-2,4-5,10,16H,3,6-9H2,(H,18,19).
What are the key properties of 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid?
3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid is sourced from PubChem (CID 114337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).