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

C16H28ClFN4O — CID 168818777

IUPAC4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C16H28ClFN4O/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)
InChIKeyXLYGOLOYFWFLJR-UHFFFAOYSA-N
MW346.88 g/mol
LogP0.99
Rot. Bonds3

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

4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818777) has the molecular formula C16H28ClFN4O and a molecular weight of 346.88 g/mol. Its IUPAC name is 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
PubChem CID168818777
Molecular FormulaC16H28ClFN4O
Molecular Weight346.88 g/mol
Exact Mass346.19
IUPAC Name4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C16H28ClFN4O/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)
InChIKeyXLYGOLOYFWFLJR-UHFFFAOYSA-N
XLogP0.99
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]-5-methylpiperazin-2-one
CID 147782168
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
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-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
CID 73298769
5-[4-[(2-ethylpiperidin-3-yl)methyl]piperazin-1-yl]-3-oxodiazinane-4-carbonitrile
CID 138483751
4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
CID 168818629
4-(5-cyclohexyloxy-6-oxodiazinan-4-yl)-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818767
benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
CID 74259864
4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one
CID 168818821
4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one
CID 138483997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one (CID 168818777) is 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is CC1CC(F)CCC1CN1CCN(C2CNNC(=O)C2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is XLYGOLOYFWFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClFN4O/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-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one?
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 346.88 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).