3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide

C25H28N4O2 — CID 55552876

About 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide

3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide (PubChem CID 55552876) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide
• PubChem CID: 55552876
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide
• SMILES: COc1ccccc1C=C(C(=O)NCCc1nnc2n1CCCCC2)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-31-22-13-8-7-12-20(22)18-21(19-10-4-2-5-11-19)25(30)26-16-15-24-28-27-23-14-6-3-9-17-29(23)24/h2,4-5,7-8,10-13,18H,3,6,9,14-17H2,1H3,(H,26,30)
• InChIKey: LCLAOCDPIDAVLF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide (CID 55552876) is 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide.

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

The canonical SMILES for 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide is COc1ccccc1C=C(C(=O)NCCc1nnc2n1CCCCC2)c1ccccc1.

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

The InChIKey is LCLAOCDPIDAVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-31-22-13-8-7-12-20(22)18-21(19-10-4-2-5-11-19)25(30)26-16-15-24-28-27-23-14-6-3-9-17-29(23)24/h2,4-5,7-8,10-13,18H,3,6,9,14-17H2,1H3,(H,26,30).

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

3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 55552876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).