7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid

C17H23FN2O3 — CID 67939607

IUPAC7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid
SMILESO=C(O)CC(=O)CCCCC1CNCCN1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c18-13-5-7-14(8-6-13)20-10-9-19-12-15(20)3-1-2-4-16(21)11-17(22)23/h5-8,15,19H,1-4,9-12H2,(H,22,23)
InChIKeyVZWYBWXEFUVUJU-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.21
Rot. Bonds8

About 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid

7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid (PubChem CID 67939607) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid.

Molecular Properties

Compound Name7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid
PubChem CID67939607
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid
SMILESO=C(O)CC(=O)CCCCC1CNCCN1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c18-13-5-7-14(8-6-13)20-10-9-19-12-15(20)3-1-2-4-16(21)11-17(22)23/h5-8,15,19H,1-4,9-12H2,(H,22,23)
InChIKeyVZWYBWXEFUVUJU-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid?
The IUPAC name of 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid (CID 67939607) is 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid.
What is the SMILES notation for 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid?
The canonical SMILES for 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid is O=C(O)CC(=O)CCCCC1CNCCN1c1ccc(F)cc1.
What is the InChIKey of 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid?
The InChIKey is VZWYBWXEFUVUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c18-13-5-7-14(8-6-13)20-10-9-19-12-15(20)3-1-2-4-16(21)11-17(22)23/h5-8,15,19H,1-4,9-12H2,(H,22,23).
What are the key properties of 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid?
7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid has a molecular weight of 322.38 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-fluorophenyl)piperazin-2-yl]-3-oxoheptanoic acid is sourced from PubChem (CID 67939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).