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

C27H25N3O5 — CID 108590319

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

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590319) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590319
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2ccccn2)c1
• InChI: InChI=1S/C27H25N3O5/c1-29-12-13-35-22-10-9-18(15-21(22)29)25(31)23-24(20-8-3-4-11-28-20)30(27(33)26(23)32)16-17-6-5-7-19(14-17)34-2/h3-11,14-15,24,31H,12-13,16H2,1-2H3/b25-23-
• InChIKey: DKLPYRSYUBILNO-BZZOAKBMSA-N
• XLogP: 3.54
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
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 (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590319) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2ccccn2)c1.

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

The InChIKey is DKLPYRSYUBILNO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-29-12-13-35-22-10-9-18(15-21(22)29)25(31)23-24(20-8-3-4-11-28-20)30(27(33)26(23)32)16-17-6-5-7-19(14-17)34-2/h3-11,14-15,24,31H,12-13,16H2,1-2H3/b25-23-.

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

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 471.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).