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

C23H28F2N6O3 — CID 170785005

IUPAC(4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(F)(F)c1cn2cc(CC3CC4(C3)CN(C(=O)N3CC[C@@H]5OCC(=O)N[C@@H]5C3)C4)ncc2n1
InChIInChI=1S/C23H28F2N6O3/c1-22(24,25)18-10-30-8-15(26-7-19(30)28-18)4-14-5-23(6-14)12-31(13-23)21(33)29-3-2-17-16(9-29)27-20(32)11-34-17/h7-8,10,14,16-17H,2-6,9,11-13H2,1H3,(H,27,32)/t16-,17+/m1/s1
InChIKeyOXFJKZCUGGQZDZ-SJORKVTESA-N
MW474.51 g/mol
LogP1.80
Rot. Bonds3

About (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 170785005) has the molecular formula C23H28F2N6O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 CID170785005
Molecular FormulaC23H28F2N6O3
Molecular Weight474.51 g/mol
Exact Mass474.22
IUPAC Name(4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(F)(F)c1cn2cc(CC3CC4(C3)CN(C(=O)N3CC[C@@H]5OCC(=O)N[C@@H]5C3)C4)ncc2n1
InChIInChI=1S/C23H28F2N6O3/c1-22(24,25)18-10-30-8-15(26-7-19(30)28-18)4-14-5-23(6-14)12-31(13-23)21(33)29-3-2-17-16(9-29)27-20(32)11-34-17/h7-8,10,14,16-17H,2-6,9,11-13H2,1H3,(H,27,32)/t16-,17+/m1/s1
InChIKeyOXFJKZCUGGQZDZ-SJORKVTESA-N
XLogP1.80
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 170785005) is (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 CC(F)(F)c1cn2cc(CC3CC4(C3)CN(C(=O)N3CC[C@@H]5OCC(=O)N[C@@H]5C3)C4)ncc2n1.
What is the InChIKey of (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 OXFJKZCUGGQZDZ-SJORKVTESA-N. The full InChI is InChI=1S/C23H28F2N6O3/c1-22(24,25)18-10-30-8-15(26-7-19(30)28-18)4-14-5-23(6-14)12-31(13-23)21(33)29-3-2-17-16(9-29)27-20(32)11-34-17/h7-8,10,14,16-17H,2-6,9,11-13H2,1H3,(H,27,32)/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 474.51 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-6-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 170785005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).