3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

C22H23FN2O3 — CID 177381154

IUPAC3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H23FN2O3/c23-17-9-7-16(8-10-17)21(26)25-14-12-24(13-15-25)11-3-6-20-18-4-1-2-5-19(18)22(27)28-20/h1-2,4-5,7-10,20H,3,6,11-15H2
InChIKeyIAIDNSZVAMKRAQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.28
Rot. Bonds5

About 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (PubChem CID 177381154) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
PubChem CID177381154
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H23FN2O3/c23-17-9-7-16(8-10-17)21(26)25-14-12-24(13-15-25)11-3-6-20-18-4-1-2-5-19(18)22(27)28-20/h1-2,4-5,7-10,20H,3,6,11-15H2
InChIKeyIAIDNSZVAMKRAQ-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381148
3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381156
3-[3-[4-(7-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381162
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
(4-fluorophenyl)-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]methanone
CID 110413339
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone
CID 20608622
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 45261133

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (CID 177381154) is 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is O=C1OC(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The InChIKey is IAIDNSZVAMKRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-17-9-7-16(8-10-17)21(26)25-14-12-24(13-15-25)11-3-6-20-18-4-1-2-5-19(18)22(27)28-20/h1-2,4-5,7-10,20H,3,6,11-15H2.
What are the key properties of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one has a molecular weight of 382.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 177381154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).