2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

C17H22FNO2 — CID 171948082

IUPAC2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESCc1cccc(CC(=O)C2CC3COCC(C2)N3C)c1F
InChIInChI=1S/C17H22FNO2/c1-11-4-3-5-12(17(11)18)8-16(20)13-6-14-9-21-10-15(7-13)19(14)2/h3-5,13-15H,6-10H2,1-2H3
InChIKeySKTCFJDTLZZSOC-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.35
Rot. Bonds3

About 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (PubChem CID 171948082) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
PubChem CID171948082
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESCc1cccc(CC(=O)C2CC3COCC(C2)N3C)c1F
InChIInChI=1S/C17H22FNO2/c1-11-4-3-5-12(17(11)18)8-16(20)13-6-14-9-21-10-15(7-13)19(14)2/h3-5,13-15H,6-10H2,1-2H3
InChIKeySKTCFJDTLZZSOC-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (CID 171948082) is 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is Cc1cccc(CC(=O)C2CC3COCC(C2)N3C)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The InChIKey is SKTCFJDTLZZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-11-4-3-5-12(17(11)18)8-16(20)13-6-14-9-21-10-15(7-13)19(14)2/h3-5,13-15H,6-10H2,1-2H3.
What are the key properties of 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone has a molecular weight of 291.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is sourced from PubChem (CID 171948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).