2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one

C24H25FN2O3 — CID 10740213

IUPAC2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one
SMILESO=C(CCCN1CCN(Cc2cc(=O)c3ccccc3o2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c25-19-9-7-18(8-10-19)22(28)5-3-11-26-12-14-27(15-13-26)17-20-16-23(29)21-4-1-2-6-24(21)30-20/h1-2,4,6-10,16H,3,5,11-15,17H2
InChIKeyFBSSLFYIRVICCU-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.71
Rot. Bonds7

About 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one

2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one (PubChem CID 10740213) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one
PubChem CID10740213
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one
SMILESO=C(CCCN1CCN(Cc2cc(=O)c3ccccc3o2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c25-19-9-7-18(8-10-19)22(28)5-3-11-26-12-14-27(15-13-26)17-20-16-23(29)21-4-1-2-6-24(21)30-20/h1-2,4,6-10,16H,3,5,11-15,17H2
InChIKeyFBSSLFYIRVICCU-UHFFFAOYSA-N
XLogP3.71
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one (CID 10740213) is 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one is O=C(CCCN1CCN(Cc2cc(=O)c3ccccc3o2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is FBSSLFYIRVICCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c25-19-9-7-18(8-10-19)22(28)5-3-11-26-12-14-27(15-13-26)17-20-16-23(29)21-4-1-2-6-24(21)30-20/h1-2,4,6-10,16H,3,5,11-15,17H2.
What are the key properties of 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one?
2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 408.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 10740213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).