1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

C17H23FN2OS — CID 119636008

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H23FN2OS/c1-12(11-22-16-6-2-13(18)3-7-16)17(21)20-9-8-14-4-5-15(10-20)19-14/h2-3,6-7,12,14-15,19H,4-5,8-11H2,1H3
InChIKeyQNOLCEBKTQYTSO-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.91
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (PubChem CID 119636008) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
PubChem CID119636008
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H23FN2OS/c1-12(11-22-16-6-2-13(18)3-7-16)17(21)20-9-8-14-4-5-15(10-20)19-14/h2-3,6-7,12,14-15,19H,4-5,8-11H2,1H3
InChIKeyQNOLCEBKTQYTSO-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119636007
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119593716
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120656919
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119636557
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one;hydrochloride
CID 119636556
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 119639176
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (CID 119636008) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is CC(CSc1ccc(F)cc1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The InChIKey is QNOLCEBKTQYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS/c1-12(11-22-16-6-2-13(18)3-7-16)17(21)20-9-8-14-4-5-15(10-20)19-14/h2-3,6-7,12,14-15,19H,4-5,8-11H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one has a molecular weight of 322.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is sourced from PubChem (CID 119636008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).