3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid

C25H26FN3O5 — CID 163259082

IUPAC3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1(F)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1)C(=O)O
InChIInChI=1S/C25H26FN3O5/c1-14(24(33)34)13-25(26)7-9-28(10-8-25)16-11-15-3-2-4-18-21(15)17(12-16)23(32)29(18)19-5-6-20(30)27-22(19)31/h2-4,11-12,14,19H,5-10,13H2,1H3,(H,33,34)(H,27,30,31)
InChIKeyOELUEYORQKFPOR-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.02
Rot. Bonds5

About 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid

3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid (PubChem CID 163259082) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid
PubChem CID163259082
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1(F)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1)C(=O)O
InChIInChI=1S/C25H26FN3O5/c1-14(24(33)34)13-25(26)7-9-28(10-8-25)16-11-15-3-2-4-18-21(15)17(12-16)23(32)29(18)19-5-6-20(30)27-22(19)31/h2-4,11-12,14,19H,5-10,13H2,1H3,(H,33,34)(H,27,30,31)
InChIKeyOELUEYORQKFPOR-UHFFFAOYSA-N
XLogP3.02
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic 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-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal
CID 163259384
3-(4-methylsulfonyl-2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 167009203
3-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259374
tert-butyl N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]propyl]carbamate
CID 177280181
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
CID 177280230
2-(2,6-dioxopiperidin-3-yl)-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraene-3,6-dione
CID 163258710
3-(2-oxobenzo[cd]indol-1-yl)pyrrolidine-2,5-dione
CID 167009255
5-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163294211
2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 155677813
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137061
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid (CID 163259082) is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid is CC(CC1(F)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1)C(=O)O.
What is the InChIKey of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is OELUEYORQKFPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-14(24(33)34)13-25(26)7-9-28(10-8-25)16-11-15-3-2-4-18-21(15)17(12-16)23(32)29(18)19-5-6-20(30)27-22(19)31/h2-4,11-12,14,19H,5-10,13H2,1H3,(H,33,34)(H,27,30,31).
What are the key properties of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid?
3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 163259082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).