3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22FN3O5 — CID 121314438

IUPAC3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCc4cc(OCCO)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H22FN3O5/c23-17-5-4-14(31-9-8-27)10-13(17)11-24-18-3-1-2-15-16(18)12-26(22(15)30)19-6-7-20(28)25-21(19)29/h1-5,10,19,24,27H,6-9,11-12H2,(H,25,28,29)
InChIKeyTZECSDOUXKNZAG-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.57
Rot. Bonds7

About 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314438) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314438
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCc4cc(OCCO)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H22FN3O5/c23-17-5-4-14(31-9-8-27)10-13(17)11-24-18-3-1-2-15-16(18)12-26(22(15)30)19-6-7-20(28)25-21(19)29/h1-5,10,19,24,27H,6-9,11-12H2,(H,25,28,29)
InChIKeyTZECSDOUXKNZAG-UHFFFAOYSA-N
XLogP1.57
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314438) is 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCc4cc(OCCO)ccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TZECSDOUXKNZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c23-17-5-4-14(31-9-8-27)10-13(17)11-24-18-3-1-2-15-16(18)12-26(22(15)30)19-6-7-20(28)25-21(19)29/h1-5,10,19,24,27H,6-9,11-12H2,(H,25,28,29).
What are the key properties of 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).