4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one

C₁₆H₂₈ClFN₄O — CID 168818777

About 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one

4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818777) has the molecular formula C₁₆H₂₈ClFN₄O and a molecular weight of 346.88 g/mol. Its IUPAC name is 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
• PubChem CID: 168818777
• Molecular Formula: C₁₆H₂₈ClFN₄O
• Molecular Weight: 346.88 g/mol
• Exact Mass: 346.19
• IUPAC Name: 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
• SMILES: CC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Cl)CC1
• InChI: InChI=1S/C16H28ClFN4O/c1-11-8-13(18)3-2-12(11)10-21-4-6-22(7-5-21)14-9-19-20-16(23)15(14)17/h11-15,19H,2-10H2,1H3,(H,20,23)
• InChIKey: XLYGOLOYFWFLJR-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.88
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?

The IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (CID 168818777) is 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.

What is the SMILES notation for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?

The canonical SMILES for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is CC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Cl)CC1.

What is the InChIKey of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?

The InChIKey is XLYGOLOYFWFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClFN4O/c1-11-8-13(18)3-2-12(11)10-21-4-6-22(7-5-21)14-9-19-20-16(23)15(14)17/h11-15,19H,2-10H2,1H3,(H,20,23).

What are the key properties of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?

4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 346.88 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168818777 — identifiers, structure, computed properties (public domain)

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