1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one

C16H21FN2O2 — CID 119636122

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
SMILESO=C(CCOc1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H21FN2O2/c17-12-1-5-15(6-2-12)21-10-8-16(20)19-9-7-13-3-4-14(11-19)18-13/h1-2,5-6,13-14,18H,3-4,7-11H2
InChIKeyAPEAMEBRMIYLIZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.95
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one (PubChem CID 119636122) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
PubChem CID119636122
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
SMILESO=C(CCOc1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H21FN2O2/c17-12-1-5-15(6-2-12)21-10-8-16(20)19-9-7-13-3-4-14(11-19)18-13/h1-2,5-6,13-14,18H,3-4,7-11H2
InChIKeyAPEAMEBRMIYLIZ-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
3-(4-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209418
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 50983338
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 134005471

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one (CID 119636122) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one is O=C(CCOc1ccc(F)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one?
The InChIKey is APEAMEBRMIYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-12-1-5-15(6-2-12)21-10-8-16(20)19-9-7-13-3-4-14(11-19)18-13/h1-2,5-6,13-14,18H,3-4,7-11H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one has a molecular weight of 292.35 g/mol, XLogP of 1.95, 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-fluorophenoxy)propan-1-one is sourced from PubChem (CID 119636122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).