1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

C16H21FN2O2 — CID 119634986

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1F
InChIInChI=1S/C16H21FN2O2/c1-21-15-5-2-11(8-14(15)17)9-16(20)19-7-6-12-3-4-13(10-19)18-12/h2,5,8,12-13,18H,3-4,6-7,9-10H2,1H3
InChIKeyXGYJDHLDDWNPIW-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.73
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 119634986) 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)-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID119634986
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1F
InChIInChI=1S/C16H21FN2O2/c1-21-15-5-2-11(8-14(15)17)9-16(20)19-7-6-12-3-4-13(10-19)18-12/h2,5,8,12-13,18H,3-4,6-7,9-10H2,1H3
InChIKeyXGYJDHLDDWNPIW-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908
2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 119178808
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119636794
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-6-methoxyphenyl)methanone
CID 81483168
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 119634986) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3CCC(C2)N3)cc1F.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is XGYJDHLDDWNPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-21-15-5-2-11(8-14(15)17)9-16(20)19-7-6-12-3-4-13(10-19)18-12/h2,5,8,12-13,18H,3-4,6-7,9-10H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 292.35 g/mol, XLogP of 1.73, 3 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)-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 119634986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).