4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one

C15H25BrN4O2 — CID 168818679

IUPAC4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(C(=O)C3CCCCC3)CC2)C1Br
InChIInChI=1S/C15H25BrN4O2/c16-13-12(10-17-18-14(13)21)19-6-8-20(9-7-19)15(22)11-4-2-1-3-5-11/h11-13,17H,1-10H2,(H,18,21)
InChIKeyVSTKTOSOTHJDSD-UHFFFAOYSA-N
MW373.30 g/mol
LogP0.48
Rot. Bonds2

About 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one

4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one (PubChem CID 168818679) has the molecular formula C15H25BrN4O2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one
PubChem CID168818679
Molecular FormulaC15H25BrN4O2
Molecular Weight373.30 g/mol
Exact Mass372.12
IUPAC Name4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(C(=O)C3CCCCC3)CC2)C1Br
InChIInChI=1S/C15H25BrN4O2/c16-13-12(10-17-18-14(13)21)19-6-8-20(9-7-19)15(22)11-4-2-1-3-5-11/h11-13,17H,1-10H2,(H,18,21)
InChIKeyVSTKTOSOTHJDSD-UHFFFAOYSA-N
XLogP0.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.48
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-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one (CID 168818679) is 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one is O=C1NNCC(N2CCN(C(=O)C3CCCCC3)CC2)C1Br.
What is the InChIKey of 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one?
The InChIKey is VSTKTOSOTHJDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O2/c16-13-12(10-17-18-14(13)21)19-6-8-20(9-7-19)15(22)11-4-2-1-3-5-11/h11-13,17H,1-10H2,(H,18,21).
What are the key properties of 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one?
4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one has a molecular weight of 373.30 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).