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

C16H28BrFN4O — CID 168818808

IUPAC4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1
InChIInChI=1S/C16H28BrFN4O/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)
InChIKeyCYGLVZSMFXUSOY-UHFFFAOYSA-N
MW391.33 g/mol
LogP1.14
Rot. Bonds3

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

4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818808) has the molecular formula C16H28BrFN4O and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
PubChem CID168818808
Molecular FormulaC16H28BrFN4O
Molecular Weight391.33 g/mol
Exact Mass390.14
IUPAC Name4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1
InChIInChI=1S/C16H28BrFN4O/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)
InChIKeyCYGLVZSMFXUSOY-UHFFFAOYSA-N
XLogP1.14
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 51.14
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-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (CID 168818808) is 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is CC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Br)CC1.
What is the InChIKey of 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is CYGLVZSMFXUSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrFN4O/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-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 391.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).