8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C20H30BrF3N4O2 — CID 168818626

IUPAC8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NNCC(N2CCC3(CCN(CC4CCCCC4C(F)(F)F)C3=O)CC2)C1Br
InChIInChI=1S/C20H30BrF3N4O2/c21-16-15(11-25-26-17(16)29)27-8-5-19(6-9-27)7-10-28(18(19)30)12-13-3-1-2-4-14(13)20(22,23)24/h13-16,25H,1-12H2,(H,26,29)
InChIKeyLWTXWUXCKAECCQ-UHFFFAOYSA-N
MW495.38 g/mol
LogP2.44
Rot. Bonds3

About 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 168818626) has the molecular formula C20H30BrF3N4O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID168818626
Molecular FormulaC20H30BrF3N4O2
Molecular Weight495.38 g/mol
Exact Mass494.15
IUPAC Name8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NNCC(N2CCC3(CCN(CC4CCCCC4C(F)(F)F)C3=O)CC2)C1Br
InChIInChI=1S/C20H30BrF3N4O2/c21-16-15(11-25-26-17(16)29)27-8-5-19(6-9-27)7-10-28(18(19)30)12-13-3-1-2-4-14(13)20(22,23)24/h13-16,25H,1-12H2,(H,26,29)
InChIKeyLWTXWUXCKAECCQ-UHFFFAOYSA-N
XLogP2.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.44
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 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 168818626) is 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NNCC(N2CCC3(CCN(CC4CCCCC4C(F)(F)F)C3=O)CC2)C1Br.
What is the InChIKey of 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LWTXWUXCKAECCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrF3N4O2/c21-16-15(11-25-26-17(16)29)27-8-5-19(6-9-27)7-10-28(18(19)30)12-13-3-1-2-4-14(13)20(22,23)24/h13-16,25H,1-12H2,(H,26,29).
What are the key properties of 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 495.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-6-oxodiazinan-4-yl)-2-[[2-(trifluoromethyl)cyclohexyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 168818626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).