1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C19H23FN4O2 — CID 119636417

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCC4CCC(C3)N4)n2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-12-2-3-13(10-16(12)20)19-22-17(26-23-19)6-7-18(25)24-9-8-14-4-5-15(11-24)21-14/h2-3,10,14-15,21H,4-9,11H2,1H3
InChIKeyGWHPCOWZYVEAAY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.47
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 119636417) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID119636417
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCC4CCC(C3)N4)n2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-12-2-3-13(10-16(12)20)19-22-17(26-23-19)6-7-18(25)24-9-8-14-4-5-15(11-24)21-14/h2-3,10,14-15,21H,4-9,11H2,1H3
InChIKeyGWHPCOWZYVEAAY-UHFFFAOYSA-N
XLogP2.47
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119484577
1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-[3-(dimethylamino)azetidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 75394626
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645582
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124688366
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252035
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one
CID 55960638
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521394

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 119636417) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCC4CCC(C3)N4)n2)cc1F.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is GWHPCOWZYVEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-12-2-3-13(10-16(12)20)19-22-17(26-23-19)6-7-18(25)24-9-8-14-4-5-15(11-24)21-14/h2-3,10,14-15,21H,4-9,11H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 358.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 119636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).