1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

C15H20F3N3O3 — CID 138020370

IUPAC1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2ccn(CC(F)(F)F)n2)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C15H20F3N3O3/c1-14(2)8-21(11-6-23-7-12(11)24-14)13(22)5-10-3-4-20(19-10)9-15(16,17)18/h3-4,11-12H,5-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyQCQZGBZVSOLUQT-VXGBXAGGSA-N
MW347.34 g/mol
LogP1.39
Rot. Bonds3

About 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 138020370) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
PubChem CID138020370
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2ccn(CC(F)(F)F)n2)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C15H20F3N3O3/c1-14(2)8-21(11-6-23-7-12(11)24-14)13(22)5-10-3-4-20(19-10)9-15(16,17)18/h3-4,11-12H,5-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyQCQZGBZVSOLUQT-VXGBXAGGSA-N
XLogP1.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 138020370) is 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is CC1(C)CN(C(=O)Cc2ccn(CC(F)(F)F)n2)[C@@H]2COC[C@H]2O1.
What is the InChIKey of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The InChIKey is QCQZGBZVSOLUQT-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-14(2)8-21(11-6-23-7-12(11)24-14)13(22)5-10-3-4-20(19-10)9-15(16,17)18/h3-4,11-12H,5-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 347.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 138020370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).