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

C15H23BrF2N4O2 — CID 168818611

IUPAC4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CCC(F)CC3F)C(=O)C2)C1Br
InChIInChI=1S/C15H23BrF2N4O2/c16-14-12(6-19-20-15(14)24)21-3-4-22(13(23)8-21)7-9-1-2-10(17)5-11(9)18/h9-12,14,19H,1-8H2,(H,20,24)
InChIKeyCVBNHGNOIUGIIX-UHFFFAOYSA-N
MW409.28 g/mol
LogP0.37
Rot. Bonds3

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

4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one (PubChem CID 168818611) has the molecular formula C15H23BrF2N4O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one
PubChem CID168818611
Molecular FormulaC15H23BrF2N4O2
Molecular Weight409.28 g/mol
Exact Mass408.10
IUPAC Name4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CCC(F)CC3F)C(=O)C2)C1Br
InChIInChI=1S/C15H23BrF2N4O2/c16-14-12(6-19-20-15(14)24)21-3-4-22(13(23)8-21)7-9-1-2-10(17)5-11(9)18/h9-12,14,19H,1-8H2,(H,20,24)
InChIKeyCVBNHGNOIUGIIX-UHFFFAOYSA-N
XLogP0.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 50.37
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-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one (CID 168818611) is 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one is O=C1NNCC(N2CCN(CC3CCC(F)CC3F)C(=O)C2)C1Br.
What is the InChIKey of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one?
The InChIKey is CVBNHGNOIUGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrF2N4O2/c16-14-12(6-19-20-15(14)24)21-3-4-22(13(23)8-21)7-9-1-2-10(17)5-11(9)18/h9-12,14,19H,1-8H2,(H,20,24).
What are the key properties of 4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one?
4-(5-bromo-6-oxodiazinan-4-yl)-1-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one has a molecular weight of 409.28 g/mol, XLogP of 0.37, 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-[(2,4-difluorocyclohexyl)methyl]piperazin-2-one is sourced from PubChem (CID 168818611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).