(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C22H27F3N6O3 — CID 170785100

IUPAC(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESN/C=C(\c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1)C(F)(F)F
InChIInChI=1S/C22H27F3N6O3/c23-22(24,25)15(6-26)19-27-7-14(8-28-19)3-13-4-21(5-13)11-31(12-21)20(33)30-2-1-17-16(9-30)29-18(32)10-34-17/h6-8,13,16-17H,1-5,9-12,26H2,(H,29,32)/b15-6+/t16-,17+/m1/s1
InChIKeyQWBCYCKPWJZBJT-WZQKHZFYSA-N
MW480.49 g/mol
LogP1.30
Rot. Bonds3

About (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170785100) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170785100
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESN/C=C(\c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1)C(F)(F)F
InChIInChI=1S/C22H27F3N6O3/c23-22(24,25)15(6-26)19-27-7-14(8-28-19)3-13-4-21(5-13)11-31(12-21)20(33)30-2-1-17-16(9-30)29-18(32)10-34-17/h6-8,13,16-17H,1-5,9-12,26H2,(H,29,32)/b15-6+/t16-,17+/m1/s1
InChIKeyQWBCYCKPWJZBJT-WZQKHZFYSA-N
XLogP1.30
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170785100) is (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is N/C=C(\c1ncc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1)C(F)(F)F.
What is the InChIKey of (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is QWBCYCKPWJZBJT-WZQKHZFYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c23-22(24,25)15(6-26)19-27-7-14(8-28-19)3-13-4-21(5-13)11-31(12-21)20(33)30-2-1-17-16(9-30)29-18(32)10-34-17/h6-8,13,16-17H,1-5,9-12,26H2,(H,29,32)/b15-6+/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 480.49 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).