(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C26H21N5O4 — CID 108590579

About (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590579) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590579
• Molecular Formula: C26H21N5O4
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.16
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccccc5[nH]4)C3c3ccccn3)cc21
• InChI: InChI=1S/C26H21N5O4/c1-30-12-13-35-20-10-9-15(14-19(20)30)23(32)21-22(18-8-4-5-11-27-18)31(25(34)24(21)33)26-28-16-6-2-3-7-17(16)29-26/h2-11,14,22,32H,12-13H2,1H3,(H,28,29)/b23-21+
• InChIKey: NQRGIOPBIOQJMA-XTQSDGFTSA-N
• XLogP: 3.41
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590579) is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccccc5[nH]4)C3c3ccccn3)cc21.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is NQRGIOPBIOQJMA-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-30-12-13-35-20-10-9-15(14-19(20)30)23(32)21-22(18-8-4-5-11-27-18)31(25(34)24(21)33)26-28-16-6-2-3-7-17(16)29-26/h2-11,14,22,32H,12-13H2,1H3,(H,28,29)/b23-21+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 467.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).