7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine

C₁₂H₁₆N₂ — CID 123690321

About 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine

7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine (PubChem CID 123690321) has the molecular formula C₁₂H₁₆N₂ and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine.

Molecular Properties

• Compound Name: 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
• PubChem CID: 123690321
• Molecular Formula: C₁₂H₁₆N₂
• Molecular Weight: 188.27 g/mol
• Exact Mass: 188.13
• IUPAC Name: 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
• SMILES: CC1=NC=CCC(C2=CCNCC2)=C1
• InChI: InChI=1S/C12H16N2/c1-10-9-12(3-2-6-14-10)11-4-7-13-8-5-11/h2,4,6,9,13H,3,5,7-8H2,1H3
• InChIKey: MAFMEOZGXSBXAH-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	188.27
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?

The IUPAC name of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine (CID 123690321) is 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine.

What is the SMILES notation for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?

The canonical SMILES for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine is CC1=NC=CCC(C2=CCNCC2)=C1.

What is the InChIKey of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?

The InChIKey is MAFMEOZGXSBXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-10-9-12(3-2-6-14-10)11-4-7-13-8-5-11/h2,4,6,9,13H,3,5,7-8H2,1H3.

What are the key properties of 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine?

7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine has a molecular weight of 188.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine is sourced from PubChem (CID 123690321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123690321 — identifiers, structure, computed properties (public domain)

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