6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C23H26FN3O3 — CID 24763643

IUPAC6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-17(28)18-4-9-21-22(16-18)30-23(29)27(21)11-3-2-10-25-12-14-26(15-13-25)20-7-5-19(24)6-8-20/h4-9,16H,2-3,10-15H2,1H3
InChIKeyVGDFDVKDWFJQHD-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.54
Rot. Bonds7

About 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 24763643) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID24763643
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-17(28)18-4-9-21-22(16-18)30-23(29)27(21)11-3-2-10-25-12-14-26(15-13-25)20-7-5-19(24)6-8-20/h4-9,16H,2-3,10-15H2,1H3
InChIKeyVGDFDVKDWFJQHD-UHFFFAOYSA-N
XLogP3.54
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 24763643) is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is VGDFDVKDWFJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-17(28)18-4-9-21-22(16-18)30-23(29)27(21)11-3-2-10-25-12-14-26(15-13-25)20-7-5-19(24)6-8-20/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 411.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24763643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).