4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione

C₂₂H₃₃FN₄O₃ — CID 142361145

About 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione

4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione (PubChem CID 142361145) has the molecular formula C₂₂H₃₃FN₄O₃ and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione.

Molecular Properties

• Compound Name: 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione
• PubChem CID: 142361145
• Molecular Formula: C₂₂H₃₃FN₄O₃
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.25
• IUPAC Name: 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione
• SMILES: CC(C)(CCCCCN1CC(=O)NC(=O)C1)NNc1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C22H33FN4O3/c1-22(2,10-4-3-5-11-27-13-20(28)24-21(29)14-27)26-25-17-8-9-18(23)19(12-17)30-15-16-6-7-16/h8-9,12,16,25-26H,3-7,10-11,13-15H2,1-2H3,(H,24,28,29)
• InChIKey: WLJKZNNVJGTQOQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione?

The IUPAC name of 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione (CID 142361145) is 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione.

What is the SMILES notation for 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione?

The canonical SMILES for 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione is CC(C)(CCCCCN1CC(=O)NC(=O)C1)NNc1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione?

The InChIKey is WLJKZNNVJGTQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-22(2,10-4-3-5-11-27-13-20(28)24-21(29)14-27)26-25-17-8-9-18(23)19(12-17)30-15-16-6-7-16/h8-9,12,16,25-26H,3-7,10-11,13-15H2,1-2H3,(H,24,28,29).

What are the key properties of 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione?

4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione has a molecular weight of 420.53 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione is sourced from PubChem (CID 142361145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142361145 — identifiers, structure, computed properties (public domain)

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