2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide

C28H28N4O5 — CID 176709215

About 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide

2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide (PubChem CID 176709215) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide
• PubChem CID: 176709215
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H28N4O5/c1-17(27(35)31-12-5-4-6-13-31)29-26(34)18(2)32-15-22-20(8-7-9-21(22)28(32)36)19-10-11-23-24(14-19)37-16-25(33)30(23)3/h7-11,14H,1-2,4-6,12-13,15-16H2,3H3,(H,29,34)
• InChIKey: ABQZSLAULMMNJV-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide?

The IUPAC name of 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide (CID 176709215) is 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide.

What is the SMILES notation for 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide?

The canonical SMILES for 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N1CCCCC1.

What is the InChIKey of 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide?

The InChIKey is ABQZSLAULMMNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-17(27(35)31-12-5-4-6-13-31)29-26(34)18(2)32-15-22-20(8-7-9-21(22)28(32)36)19-10-11-23-24(14-19)37-16-25(33)30(23)3/h7-11,14H,1-2,4-6,12-13,15-16H2,3H3,(H,29,34).

What are the key properties of 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide?

2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide has a molecular weight of 500.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide is sourced from PubChem (CID 176709215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).