(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C11H11F3N4O2 — CID 125251983

IUPAC(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2N1
InChIInChI=1S/C11H11F3N4O2/c12-11(13,14)8-1-9(16-5-15-8)18-2-6-7(3-18)20-4-10(19)17-6/h1,5-7H,2-4H2,(H,17,19)/t6-,7-/m0/s1
InChIKeyQZVMJXFMJHJOMB-BQBZGAKWSA-N
MW288.23 g/mol
LogP0.20
Rot. Bonds1

About (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 125251983) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID125251983
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2N1
InChIInChI=1S/C11H11F3N4O2/c12-11(13,14)8-1-9(16-5-15-8)18-2-6-7(3-18)20-4-10(19)17-6/h1,5-7H,2-4H2,(H,17,19)/t6-,7-/m0/s1
InChIKeyQZVMJXFMJHJOMB-BQBZGAKWSA-N
XLogP0.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 125251983) is (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is QZVMJXFMJHJOMB-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c12-11(13,14)8-1-9(16-5-15-8)18-2-6-7(3-18)20-4-10(19)17-6/h1,5-7H,2-4H2,(H,17,19)/t6-,7-/m0/s1.
What are the key properties of (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 288.23 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 125251983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).