2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid

C20H28FN3O3 — CID 154801862

IUPAC2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCC(c1cccc(F)c1)N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1
InChIInChI=1S/C20H28FN3O3/c1-15(16-5-4-6-17(21)13-16)22-9-11-23(12-10-22)18-7-2-3-8-24(20(18)27)14-19(25)26/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H,25,26)
InChIKeyOBKXHCSHVKTKIC-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.97
Rot. Bonds5

About 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid

2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid (PubChem CID 154801862) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
PubChem CID154801862
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCC(c1cccc(F)c1)N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1
InChIInChI=1S/C20H28FN3O3/c1-15(16-5-4-6-17(21)13-16)22-9-11-23(12-10-22)18-7-2-3-8-24(20(18)27)14-19(25)26/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H,25,26)
InChIKeyOBKXHCSHVKTKIC-UHFFFAOYSA-N
XLogP1.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65053931
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 136548680
2-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]ethanol
CID 110900456
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95785638
N-(cyclopropylmethyl)-1-[1-(3-fluorophenyl)ethyl]piperidin-4-amine
CID 81493286
2-[1-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944485
N-[[1-[1-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928208
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
2-[1-[1-(3-fluorophenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102660090

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid (CID 154801862) is 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid is CC(c1cccc(F)c1)N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1.
What is the InChIKey of 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is OBKXHCSHVKTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-15(16-5-4-6-17(21)13-16)22-9-11-23(12-10-22)18-7-2-3-8-24(20(18)27)14-19(25)26/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H,25,26).
What are the key properties of 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 377.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154801862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).