4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one

C16H26BrFN4O2 — CID 168818801

IUPAC4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1=O
InChIInChI=1S/C16H26BrFN4O2/c1-10-6-12(18)3-2-11(10)8-22-5-4-21(9-14(22)23)13-7-19-20-16(24)15(13)17/h10-13,15,19H,2-9H2,1H3,(H,20,24)
InChIKeyCFAONWFEQLKJAO-UHFFFAOYSA-N
MW405.31 g/mol
LogP0.67
Rot. Bonds3

About 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one

4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one (PubChem CID 168818801) has the molecular formula C16H26BrFN4O2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one
PubChem CID168818801
Molecular FormulaC16H26BrFN4O2
Molecular Weight405.31 g/mol
Exact Mass404.12
IUPAC Name4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1=O
InChIInChI=1S/C16H26BrFN4O2/c1-10-6-12(18)3-2-11(10)8-22-5-4-21(9-14(22)23)13-7-19-20-16(24)15(13)17/h10-13,15,19H,2-9H2,1H3,(H,20,24)
InChIKeyCFAONWFEQLKJAO-UHFFFAOYSA-N
XLogP0.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one (CID 168818801) is 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one is CC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1=O.
What is the InChIKey of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one?
The InChIKey is CFAONWFEQLKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN4O2/c1-10-6-12(18)3-2-11(10)8-22-5-4-21(9-14(22)23)13-7-19-20-16(24)15(13)17/h10-13,15,19H,2-9H2,1H3,(H,20,24).
What are the key properties of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one?
4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one has a molecular weight of 405.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-2-one is sourced from PubChem (CID 168818801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).