4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one

C21H35ClN4O2 — CID 168818865

IUPAC4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CCCCC3C3CCCCC3)C(=O)C2)C1Cl
InChIInChI=1S/C21H35ClN4O2/c22-20-18(12-23-24-21(20)28)25-10-11-26(19(27)14-25)13-16-8-4-5-9-17(16)15-6-2-1-3-7-15/h15-18,20,23H,1-14H2,(H,24,28)
InChIKeyQEPHENXKMKQLME-UHFFFAOYSA-N
MW410.99 g/mol
LogP2.13
Rot. Bonds4

About 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one

4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one (PubChem CID 168818865) has the molecular formula C21H35ClN4O2 and a molecular weight of 410.99 g/mol. Its IUPAC name is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
PubChem CID168818865
Molecular FormulaC21H35ClN4O2
Molecular Weight410.99 g/mol
Exact Mass410.24
IUPAC Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CCCCC3C3CCCCC3)C(=O)C2)C1Cl
InChIInChI=1S/C21H35ClN4O2/c22-20-18(12-23-24-21(20)28)25-10-11-26(19(27)14-25)13-16-8-4-5-9-17(16)15-6-2-1-3-7-15/h15-18,20,23H,1-14H2,(H,24,28)
InChIKeyQEPHENXKMKQLME-UHFFFAOYSA-N
XLogP2.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
4-(5-cyclohexyloxy-6-oxodiazinan-4-yl)-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818767
1-[(2-methylcyclohexyl)methyl]-4-(5-morpholin-4-yl-6-oxodiazinan-4-yl)piperazin-2-one
CID 168818618
4-[5-(3,6-dihydro-2H-pyran-4-yl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818630
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
(5R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]-5-methylpiperazin-2-one
CID 147782168
4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 168818606
4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one
CID 168818909
4-chloro-5-[1-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 142546743
4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 168818852
4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 138484483

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one (CID 168818865) is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one is O=C1NNCC(N2CCN(CC3CCCCC3C3CCCCC3)C(=O)C2)C1Cl.
What is the InChIKey of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one?
The InChIKey is QEPHENXKMKQLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN4O2/c22-20-18(12-23-24-21(20)28)25-10-11-26(19(27)14-25)13-16-8-4-5-9-17(16)15-6-2-1-3-7-15/h15-18,20,23H,1-14H2,(H,24,28).
What are the key properties of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one?
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one has a molecular weight of 410.99 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one is sourced from PubChem (CID 168818865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).