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

C27H24FN3O4 — CID 108592318

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592318) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108592318
• Molecular Formula: C27H24FN3O4
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.18
• IUPAC Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(CCc4ccc(F)cc4)C3c3cccnc3)cc21
• InChI: InChI=1S/C27H24FN3O4/c1-30-13-14-35-22-9-6-18(15-21(22)30)25(32)23-24(19-3-2-11-29-16-19)31(27(34)26(23)33)12-10-17-4-7-20(28)8-5-17/h2-9,11,15-16,24,32H,10,12-14H2,1H3/b25-23-
• InChIKey: FQVALRCUFNIOFG-BZZOAKBMSA-N
• XLogP: 3.71
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592318) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(CCc4ccc(F)cc4)C3c3cccnc3)cc21.

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

The InChIKey is FQVALRCUFNIOFG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-30-13-14-35-22-9-6-18(15-21(22)30)25(32)23-24(19-3-2-11-29-16-19)31(27(34)26(23)33)12-10-17-4-7-20(28)8-5-17/h2-9,11,15-16,24,32H,10,12-14H2,1H3/b25-23-.

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 473.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).