3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

C19H23FN4O — CID 131701872

IUPAC3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2C3CCC2CC(n2ccnn2)C3)ccc1F
InChIInChI=1S/C19H23FN4O/c1-13-10-14(2-6-18(13)20)3-7-19(25)24-15-4-5-16(24)12-17(11-15)23-9-8-21-22-23/h2,6,8-10,15-17H,3-5,7,11-12H2,1H3
InChIKeyBUSPJGBQKRKEHF-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 131701872) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID131701872
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2C3CCC2CC(n2ccnn2)C3)ccc1F
InChIInChI=1S/C19H23FN4O/c1-13-10-14(2-6-18(13)20)3-7-19(25)24-15-4-5-16(24)12-17(11-15)23-9-8-21-22-23/h2,6,8-10,15-17H,3-5,7,11-12H2,1H3
InChIKeyBUSPJGBQKRKEHF-UHFFFAOYSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
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3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
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3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63762363
5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
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3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
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1-cyclopropyl-4-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyridin-2-one
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1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
CID 70746831
3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
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3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 131701872) is 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is Cc1cc(CCC(=O)N2C3CCC2CC(n2ccnn2)C3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is BUSPJGBQKRKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-13-10-14(2-6-18(13)20)3-7-19(25)24-15-4-5-16(24)12-17(11-15)23-9-8-21-22-23/h2,6,8-10,15-17H,3-5,7,11-12H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 342.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 131701872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).