(4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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

C20H22F5N5O3 — CID 170784709

About (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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 170784709) has the molecular formula C20H22F5N5O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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: 170784709
• Molecular Formula: C20H22F5N5O3
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.16
• IUPAC Name: (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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
• SMILES: O=C1CO[C@H]2CCN(C(=O)N3CC4(CC(C(F)(F)c5cnc(C(F)(F)F)nc5)C4)C3)C[C@H]2N1
• InChI: InChI=1S/C20H22F5N5O3/c21-19(22,12-5-26-16(27-6-12)20(23,24)25)11-3-18(4-11)9-30(10-18)17(32)29-2-1-14-13(7-29)28-15(31)8-33-14/h5-6,11,13-14H,1-4,7-10H2,(H,28,31)/t13-,14+/m1/s1
• InChIKey: QGWQYFUAVYRTNG-KGLIPLIRSA-N
• XLogP: 2.01
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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 170784709) is (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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 O=C1CO[C@H]2CCN(C(=O)N3CC4(CC(C(F)(F)c5cnc(C(F)(F)F)nc5)C4)C3)C[C@H]2N1.

What is the InChIKey of (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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 QGWQYFUAVYRTNG-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22F5N5O3/c21-19(22,12-5-26-16(27-6-12)20(23,24)25)11-3-18(4-11)9-30(10-18)17(32)29-2-1-14-13(7-29)28-15(31)8-33-14/h5-6,11,13-14H,1-4,7-10H2,(H,28,31)/t13-,14+/m1/s1.

What are the key properties of (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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-[difluoro-[2-(trifluoromethyl)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 475.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)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 170784709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).