2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one

C24H24ClFN2O3 — CID 18575733

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H24ClFN2O3/c25-21-7-4-8-22(26)20(21)16-31-24-17-30-19(13-23(24)29)15-28-11-9-27(10-12-28)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2
InChIKeyBBXQYHATIJCXMO-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.33
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one (PubChem CID 18575733) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one
PubChem CID18575733
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H24ClFN2O3/c25-21-7-4-8-22(26)20(21)16-31-24-17-30-19(13-23(24)29)15-28-11-9-27(10-12-28)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2
InChIKeyBBXQYHATIJCXMO-UHFFFAOYSA-N
XLogP4.33
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-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-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one (CID 18575733) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one is O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is BBXQYHATIJCXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c25-21-7-4-8-22(26)20(21)16-31-24-17-30-19(13-23(24)29)15-28-11-9-27(10-12-28)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 442.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2-chloro-6-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 18575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).