3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H25F2N3O4 — CID 53353798

IUPAC3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N3O4/c26-25(27)10-11-29(15-25)12-16-4-6-17(7-5-16)14-34-21-3-1-2-18-19(21)13-30(24(18)33)20-8-9-22(31)28-23(20)32/h1-7,20H,8-15H2,(H,28,31,32)
InChIKeyQIBCRCJZKCMCDG-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.87
Rot. Bonds6

About 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353798) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID53353798
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N3O4/c26-25(27)10-11-29(15-25)12-16-4-6-17(7-5-16)14-34-21-3-1-2-18-19(21)13-30(24(18)33)20-8-9-22(31)28-23(20)32/h1-7,20H,8-15H2,(H,28,31,32)
InChIKeyQIBCRCJZKCMCDG-UHFFFAOYSA-N
XLogP2.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353798) is 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QIBCRCJZKCMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c26-25(27)10-11-29(15-25)12-16-4-6-17(7-5-16)14-34-21-3-1-2-18-19(21)13-30(24(18)33)20-8-9-22(31)28-23(20)32/h1-7,20H,8-15H2,(H,28,31,32).
What are the key properties of 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 469.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).