2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide

C14H20FN5O2 — CID 125217106

IUPAC2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCO[C@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C14H20FN5O2/c1-18(2)13(21)9-19-3-4-22-12-8-20(7-11(12)19)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyOEEXRWLNSBQMFC-RYUDHWBXSA-N
MW309.35 g/mol
LogP-0.41
Rot. Bonds3

About 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide

2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide (PubChem CID 125217106) has the molecular formula C14H20FN5O2 and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
PubChem CID125217106
Molecular FormulaC14H20FN5O2
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Name2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCO[C@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C14H20FN5O2/c1-18(2)13(21)9-19-3-4-22-12-8-20(7-11(12)19)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyOEEXRWLNSBQMFC-RYUDHWBXSA-N
XLogP-0.41
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide (CID 125217106) is 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCO[C@H]2CN(c3ncc(F)cn3)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is OEEXRWLNSBQMFC-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20FN5O2/c1-18(2)13(21)9-19-3-4-22-12-8-20(7-11(12)19)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide?
2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 309.35 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 125217106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).