3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27F2N3O6 — CID 156500690

About 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500690) has the molecular formula C27H27F2N3O6 and a molecular weight of 527.52 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500690
• Molecular Formula: C27H27F2N3O6
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.19
• IUPAC Name: 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc5c(c4)OC(F)(F)O5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27F2N3O6/c28-27(29)37-22-8-4-16(11-23(22)38-27)13-31-10-2-1-3-18(31)15-36-19-5-6-20-17(12-19)14-32(26(20)35)21-7-9-24(33)30-25(21)34/h4-6,8,11-12,18,21H,1-3,7,9-10,13-15H2,(H,30,33,34)/t18-,21?/m1/s1
• InChIKey: ILXOWOYLHIFRCQ-ITUIMRKVSA-N
• XLogP: 3.20
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500690) is 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc5c(c4)OC(F)(F)O5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ILXOWOYLHIFRCQ-ITUIMRKVSA-N. The full InChI is InChI=1S/C27H27F2N3O6/c28-27(29)37-22-8-4-16(11-23(22)38-27)13-31-10-2-1-3-18(31)15-36-19-5-6-20-17(12-19)14-32(26(20)35)21-7-9-24(33)30-25(21)34/h4-6,8,11-12,18,21H,1-3,7,9-10,13-15H2,(H,30,33,34)/t18-,21?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).