N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide

C26H27N3O2 — CID 78524324

About N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide

N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide (PubChem CID 78524324) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide
• PubChem CID: 78524324
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccc(=O)n3c2C2CC(CN(Cc4ccccc4)C2)C3)cc1
• InChI: InChI=1S/C26H27N3O2/c1-18(30)27-23-9-7-21(8-10-23)24-11-12-25(31)29-16-20-13-22(26(24)29)17-28(15-20)14-19-5-3-2-4-6-19/h2-12,20,22H,13-17H2,1H3,(H,27,30)
• InChIKey: URRPTYAEYVHYSA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide?

The IUPAC name of N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide (CID 78524324) is N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide.

What is the SMILES notation for N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide?

The canonical SMILES for N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(=O)n3c2C2CC(CN(Cc4ccccc4)C2)C3)cc1.

What is the InChIKey of N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide?

The InChIKey is URRPTYAEYVHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18(30)27-23-9-7-21(8-10-23)24-11-12-25(31)29-16-20-13-22(26(24)29)17-28(15-20)14-19-5-3-2-4-6-19/h2-12,20,22H,13-17H2,1H3,(H,27,30).

What are the key properties of N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide?

N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide is sourced from PubChem (CID 78524324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).