(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H17F3N4O3 — CID 56775185

IUPAC(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C14H17F3N4O3/c1-23-5-4-21-9-6-20(7-10(9)24-8-12(21)22)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10+/m1/s1
InChIKeyCNRSEMNESQOUIX-ZJUUUORDSA-N
MW346.31 g/mol
LogP0.56
Rot. Bonds4

About (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775185) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775185
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21
InChIInChI=1S/C14H17F3N4O3/c1-23-5-4-21-9-6-20(7-10(9)24-8-12(21)22)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10+/m1/s1
InChIKeyCNRSEMNESQOUIX-ZJUUUORDSA-N
XLogP0.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775185) is (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is CNRSEMNESQOUIX-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-23-5-4-21-9-6-20(7-10(9)24-8-12(21)22)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 346.31 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).