1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one

C15H16FNO2 — CID 65436769

IUPAC1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one
SMILESO=C1CCCCCN1c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-14-11-13(8-7-12(14)5-4-10-18)17-9-3-1-2-6-15(17)19/h7-8,11,18H,1-3,6,9-10H2
InChIKeyBMULLMHHJDIMEX-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.08
Rot. Bonds1

About 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one

1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one (PubChem CID 65436769) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one
PubChem CID65436769
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one
SMILESO=C1CCCCCN1c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-14-11-13(8-7-12(14)5-4-10-18)17-9-3-1-2-6-15(17)19/h7-8,11,18H,1-3,6,9-10H2
InChIKeyBMULLMHHJDIMEX-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one?
The IUPAC name of 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one (CID 65436769) is 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one?
The canonical SMILES for 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one is O=C1CCCCCN1c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one?
The InChIKey is BMULLMHHJDIMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-14-11-13(8-7-12(14)5-4-10-18)17-9-3-1-2-6-15(17)19/h7-8,11,18H,1-3,6,9-10H2.
What are the key properties of 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one?
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one has a molecular weight of 261.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one is sourced from PubChem (CID 65436769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).