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

C27H31FN4O4 — CID 169309791

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

3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309791) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309791
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccccc1CCCN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C27H31FN4O4/c1-36-24-7-3-2-5-18(24)6-4-10-30-11-13-31(14-12-30)23-16-19(28)15-20-21(23)17-32(27(20)35)22-8-9-25(33)29-26(22)34/h2-3,5,7,15-16,22H,4,6,8-14,17H2,1H3,(H,29,33,34)
• InChIKey: QQDVBJHPQBBIIZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	2.35
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-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309791) is 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]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-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccccc1CCCN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is QQDVBJHPQBBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-36-24-7-3-2-5-18(24)6-4-10-30-11-13-31(14-12-30)23-16-19(28)15-20-21(23)17-32(27(20)35)22-8-9-25(33)29-26(22)34/h2-3,5,7,15-16,22H,4,6,8-14,17H2,1H3,(H,29,33,34).

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

3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 494.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).