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

C23H26FN3O3 — CID 58386770

IUPAC5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2oc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C23H26FN3O3/c1-17(28)18-4-9-22-21(16-18)27(23(29)30-22)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
InChIKeyNIKCPKNTCKAENL-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.54
Rot. Bonds7

About 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 58386770) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID58386770
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2oc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C23H26FN3O3/c1-17(28)18-4-9-22-21(16-18)27(23(29)30-22)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
InChIKeyNIKCPKNTCKAENL-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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Related Compounds

Fluanisone
CID 15139
Nan 190
CID 4431
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CID 107966
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
(4-Methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 722098
1-(4-Fluorophenyl)-2-(4-(2-methoxyphenyl)-1-piperazinyl)ethanone
CID 28307
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
6-Iodo-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10053353
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10693778

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 58386770) is 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2oc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is NIKCPKNTCKAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-17(28)18-4-9-22-21(16-18)27(23(29)30-22)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 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
5-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 5-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58386770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).