2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C19H21FN2O — CID 15592111

IUPAC2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)10-11-21-12-14-22(15-13-21)18-4-2-1-3-5-19(18)23/h1-9H,10-15H2
InChIKeyUNSGNYXUDDYTLP-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 15592111) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID15592111
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)10-11-21-12-14-22(15-13-21)18-4-2-1-3-5-19(18)23/h1-9H,10-15H2
InChIKeyUNSGNYXUDDYTLP-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 15592111) is 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is UNSGNYXUDDYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)10-11-21-12-14-22(15-13-21)18-4-2-1-3-5-19(18)23/h1-9H,10-15H2.
What are the key properties of 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 312.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).