2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C23H24N4O4 — CID 9468345

About 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 9468345) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
• PubChem CID: 9468345
• Molecular Formula: C23H24N4O4
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.18
• IUPAC Name: 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
• SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C23H24N4O4/c1-30-20-13-16(14-28)6-11-19(20)31-15-22(29)24-18-9-7-17(8-10-18)23-26-25-21-5-3-2-4-12-27(21)23/h6-11,13-14H,2-5,12,15H2,1H3,(H,24,29)
• InChIKey: JOXWYNDSCCDCOF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?

The IUPAC name of 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 9468345) is 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

What is the SMILES notation for 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?

The canonical SMILES for 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is COc1cc(C=O)ccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.

What is the InChIKey of 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?

The InChIKey is JOXWYNDSCCDCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-30-20-13-16(14-28)6-11-19(20)31-15-22(29)24-18-9-7-17(8-10-18)23-26-25-21-5-3-2-4-12-27(21)23/h6-11,13-14H,2-5,12,15H2,1H3,(H,24,29).

What are the key properties of 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?

2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 9468345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).