4-(azepan-1-yl)-8-chlorocinnoline

C₁₄H₁₆ClN₃ — CID 20922961

About 4-(azepan-1-yl)-8-chlorocinnoline

4-(azepan-1-yl)-8-chlorocinnoline (PubChem CID 20922961) has the molecular formula C₁₄H₁₆ClN₃ and a molecular weight of 261.76 g/mol. Its IUPAC name is 4-(azepan-1-yl)-8-chlorocinnoline.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-8-chlorocinnoline
• PubChem CID: 20922961
• Molecular Formula: C₁₄H₁₆ClN₃
• Molecular Weight: 261.76 g/mol
• Exact Mass: 261.10
• IUPAC Name: 4-(azepan-1-yl)-8-chlorocinnoline
• SMILES: Clc1cccc2c(N3CCCCCC3)cnnc12
• InChI: InChI=1S/C14H16ClN3/c15-12-7-5-6-11-13(10-16-17-14(11)12)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9H2
• InChIKey: NRZYLGLQIIYJHN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-8-chlorocinnoline?

The IUPAC name of 4-(azepan-1-yl)-8-chlorocinnoline (CID 20922961) is 4-(azepan-1-yl)-8-chlorocinnoline.

What is the SMILES notation for 4-(azepan-1-yl)-8-chlorocinnoline?

The canonical SMILES for 4-(azepan-1-yl)-8-chlorocinnoline is Clc1cccc2c(N3CCCCCC3)cnnc12.

What is the InChIKey of 4-(azepan-1-yl)-8-chlorocinnoline?

The InChIKey is NRZYLGLQIIYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-12-7-5-6-11-13(10-16-17-14(11)12)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9H2.

What are the key properties of 4-(azepan-1-yl)-8-chlorocinnoline?

4-(azepan-1-yl)-8-chlorocinnoline has a molecular weight of 261.76 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-8-chlorocinnoline is sourced from PubChem (CID 20922961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20922961 — identifiers, structure, computed properties (public domain)

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