azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone

C16H18FNO2 — CID 60816592

IUPACazepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1C#CCO)N1CCCCCC1
InChIInChI=1S/C16H18FNO2/c17-14-8-7-13(6-5-11-19)15(12-14)16(20)18-9-3-1-2-4-10-18/h7-8,12,19H,1-4,9-11H2
InChIKeyKZQUCFUNJUFGSU-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.19
Rot. Bonds1

About azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone

azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 60816592) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID60816592
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Nameazepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1C#CCO)N1CCCCCC1
InChIInChI=1S/C16H18FNO2/c17-14-8-7-13(6-5-11-19)15(12-14)16(20)18-9-3-1-2-4-10-18/h7-8,12,19H,1-4,9-11H2
InChIKeyKZQUCFUNJUFGSU-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966487
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60817544
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
(2,4-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62331676

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 60816592) is azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1cc(F)ccc1C#CCO)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is KZQUCFUNJUFGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-14-8-7-13(6-5-11-19)15(12-14)16(20)18-9-3-1-2-4-10-18/h7-8,12,19H,1-4,9-11H2.
What are the key properties of azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 275.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 60816592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).