1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride

C16H22ClFN2O2 — CID 119636094

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H21FN2O2.ClH/c17-14-3-1-2-4-15(14)21-10-8-16(20)19-9-7-12-5-6-13(11-19)18-12;/h1-4,12-13,18H,5-11H2;1H
InChIKeyNQPUZZGYKASYAC-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.37
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride (PubChem CID 119636094) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
PubChem CID119636094
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H21FN2O2.ClH/c17-14-3-1-2-4-15(14)21-10-8-16(20)19-9-7-12-5-6-13(11-19)18-12;/h1-4,12-13,18H,5-11H2;1H
InChIKeyNQPUZZGYKASYAC-UHFFFAOYSA-N
XLogP2.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
3-(2-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403252
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124985901
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 124987971

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride (CID 119636094) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride is Cl.O=C(CCOc1ccccc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The InChIKey is NQPUZZGYKASYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2.ClH/c17-14-3-1-2-4-15(14)21-10-8-16(20)19-9-7-12-5-6-13(11-19)18-12;/h1-4,12-13,18H,5-11H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride has a molecular weight of 328.81 g/mol, XLogP of 2.37, 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-(2-fluorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119636094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).