3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26FN5O4 — CID 169311563

About 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311563) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311563
• Molecular Formula: C24H26FN5O4
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.20
• IUPAC Name: 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cnccc1CN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C24H26FN5O4/c1-34-21-12-26-5-4-15(21)13-28-6-8-29(9-7-28)20-11-16(25)10-17-18(20)14-30(24(17)33)19-2-3-22(31)27-23(19)32/h4-5,10-12,19H,2-3,6-9,13-14H2,1H3,(H,27,31,32)
• InChIKey: GZYUYXBZWLYNPM-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	1.31
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-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311563) is 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cnccc1CN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is GZYUYXBZWLYNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-34-21-12-26-5-4-15(21)13-28-6-8-29(9-7-28)20-11-16(25)10-17-18(20)14-30(24(17)33)19-2-3-22(31)27-23(19)32/h4-5,10-12,19H,2-3,6-9,13-14H2,1H3,(H,27,31,32).

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

3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.50 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).