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

C25H22N4O4 — CID 108630852

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

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108630852) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108630852
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccccn4)C3c3cccnc3)cc21
• InChI: InChI=1S/C25H22N4O4/c1-28-11-12-33-20-8-7-16(13-19(20)28)23(30)21-22(17-5-4-9-26-14-17)29(25(32)24(21)31)15-18-6-2-3-10-27-18/h2-10,13-14,22,30H,11-12,15H2,1H3/b23-21-
• InChIKey: XGNFNNMVYZDKNL-LNVKXUELSA-N
• XLogP: 2.93
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.93
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]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108630852) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccccn4)C3c3cccnc3)cc21.

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

The InChIKey is XGNFNNMVYZDKNL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-28-11-12-33-20-8-7-16(13-19(20)28)23(30)21-22(17-5-4-9-26-14-17)29(25(32)24(21)31)15-18-6-2-3-10-27-18/h2-10,13-14,22,30H,11-12,15H2,1H3/b23-21-.

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

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 442.48 g/mol, XLogP of 2.93, 4 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]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).