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

C20H25FN2O2 — CID 40638569

IUPAC[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2CC(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/t13-,17-,20-/m0/s1
InChIKeyXDQWWGRUNZXVQZ-ROOHIHILSA-N
MW344.43 g/mol
LogP3.75
Rot. Bonds2

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

[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 40638569) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID40638569
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2CC(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/t13-,17-,20-/m0/s1
InChIKeyXDQWWGRUNZXVQZ-ROOHIHILSA-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

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 40638569) is [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2CC(c3ccccc3F)=NO2)C1.
What is the InChIKey of [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is XDQWWGRUNZXVQZ-ROOHIHILSA-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/t13-,17-,20-/m0/s1.
What are the key properties of [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-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 [(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 40638569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).