3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829297) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	171829297
Molecular Formula	C32H31FN4O3
Molecular Weight	538.62 g/mol
Exact Mass	538.24
IUPAC Name	3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3cc(CN4C[C@@H]5C[C@H]4CN5C(c4ccccc4)c4ccccc4)c(F)cc3C2=O)C(=O)N1
InChI	InChI=1S/C32H31FN4O3/c33-27-15-26-22(17-37(32(26)40)28-11-12-29(38)34-31(28)39)13-23(27)16-35-18-25-14-24(35)19-36(25)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13,15,24-25,28,30H,11-12,14,16-19H2,(H,34,38,39)/t24-,25-,28?/m0/s1
InChIKey	KEOJTRAPPNIXIL-AMWOSJAMSA-N
XLogP	3.63
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.63
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-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829297) is 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4C[C@@H]5C[C@H]4CN5C(c4ccccc4)c4ccccc4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KEOJTRAPPNIXIL-AMWOSJAMSA-N. The full InChI is InChI=1S/C32H31FN4O3/c33-27-15-26-22(17-37(32(26)40)28-11-12-29(38)34-31(28)39)13-23(27)16-35-18-25-14-24(35)19-36(25)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13,15,24-25,28,30H,11-12,14,16-19H2,(H,34,38,39)/t24-,25-,28?/m0/s1.

What are the key properties of 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 538.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).