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

C20H24F3N5O3 — CID 170784725

IUPAC(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cc(C(F)(F)F)ncn5)C4)C3)C[C@H]2N1
InChIInChI=1S/C20H24F3N5O3/c21-20(22,23)16-4-13(24-11-25-16)3-12-5-19(6-12)9-28(10-19)18(30)27-2-1-15-14(7-27)26-17(29)8-31-15/h4,11-12,14-15H,1-3,5-10H2,(H,26,29)/t14-,15+/m1/s1
InChIKeyPDLQRTLCHIUYGL-CABCVRRESA-N
MW439.44 g/mol
LogP1.46
Rot. Bonds2

About (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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 170784725) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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 CID170784725
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cc(C(F)(F)F)ncn5)C4)C3)C[C@H]2N1
InChIInChI=1S/C20H24F3N5O3/c21-20(22,23)16-4-13(24-11-25-16)3-12-5-19(6-12)9-28(10-19)18(30)27-2-1-15-14(7-27)26-17(29)8-31-15/h4,11-12,14-15H,1-3,5-10H2,(H,26,29)/t14-,15+/m1/s1
InChIKeyPDLQRTLCHIUYGL-CABCVRRESA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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 170784725) is (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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(Cc5cc(C(F)(F)F)ncn5)C4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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 PDLQRTLCHIUYGL-CABCVRRESA-N. The full InChI is InChI=1S/C20H24F3N5O3/c21-20(22,23)16-4-13(24-11-25-16)3-12-5-19(6-12)9-28(10-19)18(30)27-2-1-15-14(7-27)26-17(29)8-31-15/h4,11-12,14-15H,1-3,5-10H2,(H,26,29)/t14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-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-[[6-(trifluoromethyl)pyrimidin-4-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 439.44 g/mol, XLogP of 1.46, 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-[[6-(trifluoromethyl)pyrimidin-4-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 170784725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).