3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732876) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	167732876
Molecular Formula	C21H27FN4O3
Molecular Weight	402.47 g/mol
Exact Mass	402.21
IUPAC Name	3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	NC[C@@]1(F)CC[C@H](CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChI	InChI=1S/C21H27FN4O3/c22-21(12-23)7-6-13(8-21)9-24-10-14-2-1-3-15-16(14)11-26(20(15)29)17-4-5-18(27)25-19(17)28/h1-3,13,17,24H,4-12,23H2,(H,25,27,28)/t13-,17?,21+/m0/s1
InChIKey	VKHUCYUANSTZNB-BTOQJYRJSA-N
XLogP	1.00
TPSA	104.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	1.00
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-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732876) is 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@@]1(F)CC[C@H](CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VKHUCYUANSTZNB-BTOQJYRJSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-21(12-23)7-6-13(8-21)9-24-10-14-2-1-3-15-16(14)11-26(20(15)29)17-4-5-18(27)25-19(17)28/h1-3,13,17,24H,4-12,23H2,(H,25,27,28)/t13-,17?,21+/m0/s1.

What are the key properties of 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 402.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).