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

C32H28F2N4O4 — CID 169311584

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

3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311584) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311584
• Molecular Formula: C32H28F2N4O4
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(CN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c(F)c1
• InChI: InChI=1S/C32H28F2N4O4/c1-35-22-4-8-29(27(34)16-22)42-23-5-2-19(3-6-23)17-37-12-10-20(11-13-37)24-14-21(33)15-25-26(24)18-38(32(25)41)28-7-9-30(39)36-31(28)40/h2-6,8,14-16,20,28H,7,9-13,17-18H2,(H,36,39,40)
• InChIKey: SYVSJCBNOLSTAQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311584) is 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(Oc2ccc(CN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c(F)c1.

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

The InChIKey is SYVSJCBNOLSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-35-22-4-8-29(27(34)16-22)42-23-5-2-19(3-6-23)17-37-12-10-20(11-13-37)24-14-21(33)15-25-26(24)18-38(32(25)41)28-7-9-30(39)36-31(28)40/h2-6,8,14-16,20,28H,7,9-13,17-18H2,(H,36,39,40).

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

3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 570.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).