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

C26H29FN4O4 — CID 121314418

IUPAC3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H29FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33)
InChIKeyYPQCPVOFJOQPDZ-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.67
Rot. Bonds8

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

3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314418) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314418
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H29FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33)
InChIKeyYPQCPVOFJOQPDZ-UHFFFAOYSA-N
XLogP2.67
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314418) is 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YPQCPVOFJOQPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33).
What are the key properties of 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 480.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).