3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740982) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	167740982
Molecular Formula	C21H25FN4O3
Molecular Weight	400.45 g/mol
Exact Mass	400.19
IUPAC Name	3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3c(CNCC45CNCC(F)(C4)C5)cccc3C2=O)C(=O)N1
InChI	InChI=1S/C21H25FN4O3/c22-21-8-20(9-21,11-24-12-21)10-23-6-13-2-1-3-14-15(13)7-26(19(14)29)16-4-5-17(27)25-18(16)28/h1-3,16,23-24H,4-12H2,(H,25,27,28)
InChIKey	IORMQJPXRFZEDY-UHFFFAOYSA-N
XLogP	0.63
TPSA	90.54 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740982) is 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNCC45CNCC(F)(C4)C5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IORMQJPXRFZEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-21-8-20(9-21,11-24-12-21)10-23-6-13-2-1-3-14-15(13)7-26(19(14)29)16-4-5-17(27)25-18(16)28/h1-3,16,23-24H,4-12H2,(H,25,27,28).

What are the key properties of 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.45 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).