1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

C18H23FN2O2S — CID 4239767

IUPAC1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F
InChIInChI=1S/C18H23FN2O2S/c1-13(2)16(22)20-9-7-18(8-10-20)21(11-12-24-18)17(23)14-5-3-4-6-15(14)19/h3-6,13H,7-12H2,1-2H3
InChIKeyCEIFTIZVBOPRAI-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.99
Rot. Bonds2

About 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (PubChem CID 4239767) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
PubChem CID4239767
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F
InChIInChI=1S/C18H23FN2O2S/c1-13(2)16(22)20-9-7-18(8-10-20)21(11-12-24-18)17(23)14-5-3-4-6-15(14)19/h3-6,13H,7-12H2,1-2H3
InChIKeyCEIFTIZVBOPRAI-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (CID 4239767) is 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The InChIKey is CEIFTIZVBOPRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-13(2)16(22)20-9-7-18(8-10-20)21(11-12-24-18)17(23)14-5-3-4-6-15(14)19/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one has a molecular weight of 350.46 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4239767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).