3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311538) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	169311538
Molecular Formula	C28H33FN4O3
Molecular Weight	492.60 g/mol
Exact Mass	492.25
IUPAC Name	3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	CN(C)Cc1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
InChI	InChI=1S/C28H33FN4O3/c1-31(2)15-18-3-5-19(6-4-18)16-32-11-9-20(10-12-32)22-13-21-17-33(28(36)23(21)14-24(22)29)25-7-8-26(34)30-27(25)35/h3-6,13-14,20,25H,7-12,15-17H2,1-2H3,(H,30,34,35)
InChIKey	HYWLASAHZLXQIZ-UHFFFAOYSA-N
XLogP	3.03
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
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-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311538) is 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)Cc1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1.

What is the InChIKey of 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HYWLASAHZLXQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-31(2)15-18-3-5-19(6-4-18)16-32-11-9-20(10-12-32)22-13-21-17-33(28(36)23(21)14-24(22)29)25-7-8-26(34)30-27(25)35/h3-6,13-14,20,25H,7-12,15-17H2,1-2H3,(H,30,34,35).

What are the key properties of 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 492.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).