3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C30H29FN4O4 — CID 169309851

About 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309851) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309851
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccccc4Oc4ccccn4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C30H29FN4O4/c31-21-15-22(24-18-35(30(38)23(24)16-21)25-8-9-27(36)33-29(25)37)19-10-13-34(14-11-19)17-20-5-1-2-6-26(20)39-28-7-3-4-12-32-28/h1-7,12,15-16,19,25H,8-11,13-14,17-18H2,(H,33,36,37)
• InChIKey: CEBTXXVDPAJOOH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309851) is 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccccc4Oc4ccccn4)CC3)C2=O)C(=O)N1.

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

The InChIKey is CEBTXXVDPAJOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c31-21-15-22(24-18-35(30(38)23(24)16-21)25-8-9-27(36)33-29(25)37)19-10-13-34(14-11-19)17-20-5-1-2-6-26(20)39-28-7-3-4-12-32-28/h1-7,12,15-16,19,25H,8-11,13-14,17-18H2,(H,33,36,37).

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

3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).