4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one

C22H23N3O4 — CID 163086900

About 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one

4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one (PubChem CID 163086900) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one
• PubChem CID: 163086900
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one
• SMILES: CN1C(=O)COc2ccc(C(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)cc21
• InChI: InChI=1S/C22H23N3O4/c1-23-18-8-15(5-6-20(18)29-13-22(23)28)19(26)12-24-9-14-7-16(11-24)17-3-2-4-21(27)25(17)10-14/h2-6,8,14,16H,7,9-13H2,1H3
• InChIKey: NZAWQCXDHMTVRH-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one (CID 163086900) is 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)cc21.

What is the InChIKey of 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one?

The InChIKey is NZAWQCXDHMTVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-23-18-8-15(5-6-20(18)29-13-22(23)28)19(26)12-24-9-14-7-16(11-24)17-3-2-4-21(27)25(17)10-14/h2-6,8,14,16H,7,9-13H2,1H3.

What are the key properties of 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one?

4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 393.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 163086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).