[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C20H25FN2O2 — CID 17095817

IUPAC[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CC(c3ccccc3F)=NO2)C1
InChIInChI=1S/C20H25FN2O2/c1-19(2)9-13-10-20(3,11-19)12-23(13)18(24)17-8-16(22-25-17)14-6-4-5-7-15(14)21/h4-7,13,17H,8-12H2,1-3H3
InChIKeyXDQWWGRUNZXVQZ-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.75
Rot. Bonds2

About [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 17095817) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID17095817
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CC(c3ccccc3F)=NO2)C1
InChIInChI=1S/C20H25FN2O2/c1-19(2)9-13-10-20(3,11-19)12-23(13)18(24)17-8-16(22-25-17)14-6-4-5-7-15(14)21/h4-7,13,17H,8-12H2,1-3H3
InChIKeyXDQWWGRUNZXVQZ-UHFFFAOYSA-N
XLogP3.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 17095817) is [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)C2CC(c3ccccc3F)=NO2)C1.
What is the InChIKey of [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is XDQWWGRUNZXVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-19(2)9-13-10-20(3,11-19)12-23(13)18(24)17-8-16(22-25-17)14-6-4-5-7-15(14)21/h4-7,13,17H,8-12H2,1-3H3.
What are the key properties of [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 344.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 17095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).