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

C15H19NO3 — CID 43342822

IUPAC5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
SMILESO=C(O)CCCCN1C(=O)CCCc2ccccc21
InChIInChI=1S/C15H19NO3/c17-14-9-5-7-12-6-1-2-8-13(12)16(14)11-4-3-10-15(18)19/h1-2,6,8H,3-5,7,9-11H2,(H,18,19)
InChIKeyRSIDCYKNGVKEKQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.61
Rot. Bonds5

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

5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid (PubChem CID 43342822) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
PubChem CID43342822
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
SMILESO=C(O)CCCCN1C(=O)CCCc2ccccc21
InChIInChI=1S/C15H19NO3/c17-14-9-5-7-12-6-1-2-8-13(12)16(14)11-4-3-10-15(18)19/h1-2,6,8H,3-5,7,9-11H2,(H,18,19)
InChIKeyRSIDCYKNGVKEKQ-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid?
The IUPAC name of 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid (CID 43342822) is 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid?
The canonical SMILES for 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid is O=C(O)CCCCN1C(=O)CCCc2ccccc21.
What is the InChIKey of 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid?
The InChIKey is RSIDCYKNGVKEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14-9-5-7-12-6-1-2-8-13(12)16(14)11-4-3-10-15(18)19/h1-2,6,8H,3-5,7,9-11H2,(H,18,19).
What are the key properties of 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid?
5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid is sourced from PubChem (CID 43342822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).