(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one

C18H24FN3O3 — CID 95778162

IUPAC(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@@H]1N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O3/c19-14-4-6-15(7-5-14)25-13-17(23)22-11-9-21(10-12-22)16-3-1-2-8-20-18(16)24/h4-7,16H,1-3,8-13H2,(H,20,24)/t16-/m0/s1
InChIKeyCRRYJOLRKLYGIS-INIZCTEOSA-N
MW349.41 g/mol
LogP1.02
Rot. Bonds4

About (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one

(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one (PubChem CID 95778162) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
PubChem CID95778162
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@@H]1N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O3/c19-14-4-6-15(7-5-14)25-13-17(23)22-11-9-21(10-12-22)16-3-1-2-8-20-18(16)24/h4-7,16H,1-3,8-13H2,(H,20,24)/t16-/m0/s1
InChIKeyCRRYJOLRKLYGIS-INIZCTEOSA-N
XLogP1.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
(6R,11R)-8-[2-(4-fluorophenoxy)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164691057
4-[2-(4-fluorophenoxy)acetyl]piperazin-2-one
CID 31095507
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165295
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one
CID 110202191
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110708825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one?
The IUPAC name of (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one (CID 95778162) is (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one.
What is the SMILES notation for (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one?
The canonical SMILES for (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one is O=C1NCCCC[C@@H]1N1CCN(C(=O)COc2ccc(F)cc2)CC1.
What is the InChIKey of (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one?
The InChIKey is CRRYJOLRKLYGIS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24FN3O3/c19-14-4-6-15(7-5-14)25-13-17(23)22-11-9-21(10-12-22)16-3-1-2-8-20-18(16)24/h4-7,16H,1-3,8-13H2,(H,20,24)/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one?
(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one has a molecular weight of 349.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 95778162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).