7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid

C23H33NO4 — CID 58828594

IUPAC7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCCCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20H,1-2,6-9,12-18H2,(H,27,28)
InChIKeyCJBNDVOZVWUEHT-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.38
Rot. Bonds12

About 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid

7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid (PubChem CID 58828594) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
PubChem CID58828594
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCCCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20H,1-2,6-9,12-18H2,(H,27,28)
InChIKeyCJBNDVOZVWUEHT-UHFFFAOYSA-N
XLogP4.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]butoxy]acetate
CID 23586858
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
CID 142974159
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
8-oxo-9-phenylnonanoic acid
CID 58119944
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
CID 69022439
methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate
CID 11749537
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid?
The IUPAC name of 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid (CID 58828594) is 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCCCC1CCC(=O)Cc1ccccc1.
What is the InChIKey of 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid?
The InChIKey is CJBNDVOZVWUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20H,1-2,6-9,12-18H2,(H,27,28).
What are the key properties of 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid?
7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid is sourced from PubChem (CID 58828594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).