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

C28H31FN4O3 — CID 169311366

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

3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311366) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311366
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4cccc5c4CCCC5)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C28H31FN4O3/c29-20-14-22-23(17-33(28(22)36)24-8-9-26(34)30-27(24)35)25(15-20)32-12-10-31(11-13-32)16-19-6-3-5-18-4-1-2-7-21(18)19/h3,5-6,14-15,24H,1-2,4,7-13,16-17H2,(H,30,34,35)
• InChIKey: CXUJWLQJRJPARA-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 72.96 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	490.58
LogP ≤ 5	2.79
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-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311366) is 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4cccc5c4CCCC5)CC3)C2=O)C(=O)N1.

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

The InChIKey is CXUJWLQJRJPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c29-20-14-22-23(17-33(28(22)36)24-8-9-26(34)30-27(24)35)25(15-20)32-12-10-31(11-13-32)16-19-6-3-5-18-4-1-2-7-21(18)19/h3,5-6,14-15,24H,1-2,4,7-13,16-17H2,(H,30,34,35).

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

3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 490.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).