[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H27F3N6O2 — CID 170784776

IUPAC[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESC=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H27F3N6O2/c1-14-11-34-18-2-3-30(9-17(18)28-14)21(33)32-12-22(13-32)5-15(6-22)4-16-7-27-20-29-19(23(24,25)26)10-31(20)8-16/h7-8,10,15,17-18,28H,1-6,9,11-13H2/t17-,18+/m1/s1
InChIKeyJCIUZQQLPVPBNJ-MSOLQXFVSA-N
MW476.50 g/mol
LogP2.70
Rot. Bonds2

About [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170784776) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID170784776
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESC=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H27F3N6O2/c1-14-11-34-18-2-3-30(9-17(18)28-14)21(33)32-12-22(13-32)5-15(6-22)4-16-7-27-20-29-19(23(24,25)26)10-31(20)8-16/h7-8,10,15,17-18,28H,1-6,9,11-13H2/t17-,18+/m1/s1
InChIKeyJCIUZQQLPVPBNJ-MSOLQXFVSA-N
XLogP2.70
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170784776) is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is C=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cnc6nc(C(F)(F)F)cn6c5)C4)C3)C[C@H]2N1.
What is the InChIKey of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is JCIUZQQLPVPBNJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-14-11-34-18-2-3-30(9-17(18)28-14)21(33)32-12-22(13-32)5-15(6-22)4-16-7-27-20-29-19(23(24,25)26)10-31(20)8-16/h7-8,10,15,17-18,28H,1-6,9,11-13H2/t17-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170784776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).