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

C32H28BrFN4O4 — CID 169311386

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

3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311386) has the molecular formula C32H28BrFN4O4 and a molecular weight of 631.50 g/mol. Its IUPAC name is 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311386
• Molecular Formula: C32H28BrFN4O4
• Molecular Weight: 631.50 g/mol
• Exact Mass: 630.13
• IUPAC Name: 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-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)c(Br)c2)cc1
• InChI: InChI=1S/C32H28BrFN4O4/c1-35-22-3-6-23(7-4-22)42-24-5-2-20(28(33)16-24)17-37-12-10-19(11-13-37)25-14-21(34)15-26-27(25)18-38(32(26)41)29-8-9-30(39)36-31(29)40/h2-7,14-16,19,29H,8-13,17-18H2,(H,36,39,40)
• InChIKey: NQSMCYLIJAULKG-UHFFFAOYSA-N
• XLogP: 6.07
• 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	631.50
LogP ≤ 5	6.07
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-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311386) is 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-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)c(Br)c2)cc1.

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

The InChIKey is NQSMCYLIJAULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrFN4O4/c1-35-22-3-6-23(7-4-22)42-24-5-2-20(28(33)16-24)17-37-12-10-19(11-13-37)25-14-21(34)15-26-27(25)18-38(32(26)41)29-8-9-30(39)36-31(29)40/h2-7,14-16,19,29H,8-13,17-18H2,(H,36,39,40).

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

3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 631.50 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[[2-bromo-4-(4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).