N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide

C26H23N5O5 — CID 178062388

About N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide

N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide (PubChem CID 178062388) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide
• PubChem CID: 178062388
• Molecular Formula: C26H23N5O5
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4C)cccc2c1=O)C(=O)N1CCC1
• InChI: InChI=1S/C26H23N5O5/c1-15(25(34)30-10-5-11-30)28-24(33)16(2)31-14-27-23-18(6-4-7-19(23)26(31)35)17-8-9-20-21(12-17)36-13-22(32)29(20)3/h4,6-9,12,14H,1-2,5,10-11,13H2,3H3,(H,28,33)
• InChIKey: SRMGXPIYCRTZER-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide?

The IUPAC name of N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide (CID 178062388) is N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide?

The canonical SMILES for N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4C)cccc2c1=O)C(=O)N1CCC1.

What is the InChIKey of N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide?

The InChIKey is SRMGXPIYCRTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-15(25(34)30-10-5-11-30)28-24(33)16(2)31-14-27-23-18(6-4-7-19(23)26(31)35)17-8-9-20-21(12-17)36-13-22(32)29(20)3/h4,6-9,12,14H,1-2,5,10-11,13H2,3H3,(H,28,33).

What are the key properties of N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide?

N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide has a molecular weight of 485.50 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide is sourced from PubChem (CID 178062388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).