3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H27FN4O3 — CID 169310866

About 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310866) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310866
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4cccc5ccncc45)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C28H27FN4O3/c29-20-12-21(24-16-33(28(36)22(24)13-20)25-4-5-26(34)31-27(25)35)18-7-10-32(11-8-18)15-19-3-1-2-17-6-9-30-14-23(17)19/h1-3,6,9,12-14,18,25H,4-5,7-8,10-11,15-16H2,(H,31,34,35)
• InChIKey: AVBXAZMLDVYKHS-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.51
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-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310866) is 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4cccc5ccncc45)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AVBXAZMLDVYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-20-12-21(24-16-33(28(36)22(24)13-20)25-4-5-26(34)31-27(25)35)18-7-10-32(11-8-18)15-19-3-1-2-17-6-9-30-14-23(17)19/h1-3,6,9,12-14,18,25H,4-5,7-8,10-11,15-16H2,(H,31,34,35).

What are the key properties of 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 486.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).