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

C26H24N4O6 — CID 178062353

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

N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (PubChem CID 178062353) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
• PubChem CID: 178062353
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N1CC(O)C1
• InChI: InChI=1S/C26H24N4O6/c1-14(25(34)29-10-17(31)11-29)27-24(33)15(2)30-12-20-18(5-4-6-19(20)26(30)35)16-7-8-21-22(9-16)36-13-23(32)28(21)3/h4-9,17,31H,1-2,10-13H2,3H3,(H,27,33)
• InChIKey: PWJUMGDXXDPOKQ-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (CID 178062353) is N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N1CC(O)C1.

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

The InChIKey is PWJUMGDXXDPOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-14(25(34)29-10-17(31)11-29)27-24(33)15(2)30-12-20-18(5-4-6-19(20)26(30)35)16-7-8-21-22(9-16)36-13-23(32)28(21)3/h4-9,17,31H,1-2,10-13H2,3H3,(H,27,33).

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

N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide has a molecular weight of 488.50 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is sourced from PubChem (CID 178062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).