1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one

C24H31FN2O2 — CID 28347

IUPAC1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN2O2/c1-29-24-10-6-5-8-22(24)27-18-16-26(17-19-27)15-7-3-2-4-9-23(28)20-11-13-21(25)14-12-20/h5-6,8,10-14H,2-4,7,9,15-19H2,1H3
InChIKeyLYDVNNFYKGNCDH-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.79
Rot. Bonds10

About 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one

1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 28347) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
PubChem CID28347
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN2O2/c1-29-24-10-6-5-8-22(24)27-18-16-26(17-19-27)15-7-3-2-4-9-23(28)20-11-13-21(25)14-12-20/h5-6,8,10-14H,2-4,7,9,15-19H2,1H3
InChIKeyLYDVNNFYKGNCDH-UHFFFAOYSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one (CID 28347) is 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one is COc1ccccc1N1CCN(CCCCCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is LYDVNNFYKGNCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-29-24-10-6-5-8-22(24)27-18-16-26(17-19-27)15-7-3-2-4-9-23(28)20-11-13-21(25)14-12-20/h5-6,8,10-14H,2-4,7,9,15-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one?
1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 398.52 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 28347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).