3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H32F2N4O4 — CID 167294315

About 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167294315) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167294315
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(C(=O)N6CC7C(C6)C7(F)F)c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H32F2N4O4/c32-31(33)24-16-36(17-25(24)31)29(40)21-3-1-2-18(12-21)14-35-10-8-19(9-11-35)20-4-5-23-22(13-20)15-37(30(23)41)26-6-7-27(38)34-28(26)39/h1-5,12-13,19,24-26H,6-11,14-17H2,(H,34,38,39)
• InChIKey: MTEZAOGCZPSFGJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167294315) is 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(C(=O)N6CC7C(C6)C7(F)F)c5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MTEZAOGCZPSFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c32-31(33)24-16-36(17-25(24)31)29(40)21-3-1-2-18(12-21)14-35-10-8-19(9-11-35)20-4-5-23-22(13-20)15-37(30(23)41)26-6-7-27(38)34-28(26)39/h1-5,12-13,19,24-26H,6-11,14-17H2,(H,34,38,39).

What are the key properties of 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 562.62 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167294315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).