3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31FN4O4 — CID 168961700

About 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961700) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961700
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCNC1CCN(Cc2ccc(F)cc2)CC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C27H31FN4O4/c1-2-29-22-11-12-31(14-17-3-5-19(28)6-4-17)16-24(22)36-20-7-8-21-18(13-20)15-32(27(21)35)23-9-10-25(33)30-26(23)34/h3-8,13,22-24,29H,2,9-12,14-16H2,1H3,(H,30,33,34)
• InChIKey: POEUOLFRUYVKRN-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• 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	2.22
H-Bond Donors ≤ 5	2
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-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961700) is 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCNC1CCN(Cc2ccc(F)cc2)CC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is POEUOLFRUYVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-2-29-22-11-12-31(14-17-3-5-19(28)6-4-17)16-24(22)36-20-7-8-21-18(13-20)15-32(27(21)35)23-9-10-25(33)30-26(23)34/h3-8,13,22-24,29H,2,9-12,14-16H2,1H3,(H,30,33,34).

What are the key properties of 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 494.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).