2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione

C29H26BrFN4O6 — CID 143931804

About 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 143931804) has the molecular formula C29H26BrFN4O6 and a molecular weight of 625.45 g/mol. Its IUPAC name is 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 143931804
• Molecular Formula: C29H26BrFN4O6
• Molecular Weight: 625.45 g/mol
• Exact Mass: 624.10
• IUPAC Name: 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione
• SMILES: C=C/C(=C\C=C\F)Cc1cnc2c(O)c(C3O[C@@H]3NCCO)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c2c1Br
• InChI: InChI=1S/C29H26BrFN4O6/c1-2-16(6-5-9-31)14-17-15-33-22-23(21(17)30)34(29(40)20(24(22)37)25-26(41-25)32-10-13-36)11-12-35-27(38)18-7-3-4-8-19(18)28(35)39/h2-9,15,25-26,32,36-37H,1,10-14H2/b9-5+,16-6+/t25?,26-/m0/s1
• InChIKey: HQEZKZCZQBBIGC-AFMLRERKSA-N
• XLogP: 3.28
• TPSA: 137.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione (CID 143931804) is 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione is C=C/C(=C\C=C\F)Cc1cnc2c(O)c(C3O[C@@H]3NCCO)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c2c1Br.

What is the InChIKey of 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione?

The InChIKey is HQEZKZCZQBBIGC-AFMLRERKSA-N. The full InChI is InChI=1S/C29H26BrFN4O6/c1-2-16(6-5-9-31)14-17-15-33-22-23(21(17)30)34(29(40)20(24(22)37)25-26(41-25)32-10-13-36)11-12-35-27(38)18-7-3-4-8-19(18)28(35)39/h2-9,15,25-26,32,36-37H,1,10-14H2/b9-5+,16-6+/t25?,26-/m0/s1.

What are the key properties of 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione?

2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 625.45 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 143931804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).