1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione

C16H16FNO3 — CID 60813329

IUPAC1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H16FNO3/c17-13-11-12(5-3-4-10-19)8-9-14(13)18-15(20)6-1-2-7-16(18)21/h8-9,11,19H,1-2,4,6-7,10H2
InChIKeyZJNYMCATAOGXLW-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.99
Rot. Bonds2

About 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione

1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione (PubChem CID 60813329) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione
PubChem CID60813329
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H16FNO3/c17-13-11-12(5-3-4-10-19)8-9-14(13)18-15(20)6-1-2-7-16(18)21/h8-9,11,19H,1-2,4,6-7,10H2
InChIKeyZJNYMCATAOGXLW-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione?
The IUPAC name of 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione (CID 60813329) is 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione is O=C1CCCCC(=O)N1c1ccc(C#CCCO)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione?
The InChIKey is ZJNYMCATAOGXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-13-11-12(5-3-4-10-19)8-9-14(13)18-15(20)6-1-2-7-16(18)21/h8-9,11,19H,1-2,4,6-7,10H2.
What are the key properties of 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione?
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione has a molecular weight of 289.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione is sourced from PubChem (CID 60813329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).