1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione

C15H14FNO3 — CID 60814841

IUPAC1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(F)cc1C#CCO
InChIInChI=1S/C15H14FNO3/c16-12-7-8-13(11(10-12)4-3-9-18)17-14(19)5-1-2-6-15(17)20/h7-8,10,18H,1-2,5-6,9H2
InChIKeyNMWBWXFQVYEEKZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.60
Rot. Bonds1

About 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione

1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (PubChem CID 60814841) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
PubChem CID60814841
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(F)cc1C#CCO
InChIInChI=1S/C15H14FNO3/c16-12-7-8-13(11(10-12)4-3-9-18)17-14(19)5-1-2-6-15(17)20/h7-8,10,18H,1-2,5-6,9H2
InChIKeyNMWBWXFQVYEEKZ-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.60
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-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The IUPAC name of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (CID 60814841) is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The canonical SMILES for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is O=C1CCCCC(=O)N1c1ccc(F)cc1C#CCO.
What is the InChIKey of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The InChIKey is NMWBWXFQVYEEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-12-7-8-13(11(10-12)4-3-9-18)17-14(19)5-1-2-6-15(17)20/h7-8,10,18H,1-2,5-6,9H2.
What are the key properties of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione has a molecular weight of 275.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is sourced from PubChem (CID 60814841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).