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

C17H31BrN4O — CID 168818624

IUPAC4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)[C@@H](C)C1
InChIInChI=1S/C17H31BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1
InChIKeyYIVYHSOLHLBWCJ-KHXRNHLQSA-N
MW387.37 g/mol
LogP1.59
Rot. Bonds3

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

4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818624) has the molecular formula C17H31BrN4O and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
PubChem CID168818624
Molecular FormulaC17H31BrN4O
Molecular Weight387.37 g/mol
Exact Mass386.17
IUPAC Name4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)[C@@H](C)C1
InChIInChI=1S/C17H31BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1
InChIKeyYIVYHSOLHLBWCJ-KHXRNHLQSA-N
XLogP1.59
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.59
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-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (CID 168818624) is 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is CC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)[C@@H](C)C1.
What is the InChIKey of 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is YIVYHSOLHLBWCJ-KHXRNHLQSA-N. The full InChI is InChI=1S/C17H31BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1.
What are the key properties of 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 387.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2S)-2-methyl-4-[(2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).