[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C16H22F2N4O2 — CID 164634341

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1
InChIInChI=1S/C16H22F2N4O2/c1-9-7-12(14(17)18)22-15(20-9)10(8-19-22)16(23)21-5-6-24-13-4-2-3-11(13)21/h8-9,11-14,20H,2-7H2,1H3/t9-,11+,12-,13-/m0/s1
InChIKeyZEFFXTHXQQKUQY-RYDUCSDGSA-N
MW340.37 g/mol
LogP2.29
Rot. Bonds2

About [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 164634341) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID164634341
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1
InChIInChI=1S/C16H22F2N4O2/c1-9-7-12(14(17)18)22-15(20-9)10(8-19-22)16(23)21-5-6-24-13-4-2-3-11(13)21/h8-9,11-14,20H,2-7H2,1H3/t9-,11+,12-,13-/m0/s1
InChIKeyZEFFXTHXQQKUQY-RYDUCSDGSA-N
XLogP2.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 164634341) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is ZEFFXTHXQQKUQY-RYDUCSDGSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-9-7-12(14(17)18)22-15(20-9)10(8-19-22)16(23)21-5-6-24-13-4-2-3-11(13)21/h8-9,11-14,20H,2-7H2,1H3/t9-,11+,12-,13-/m0/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 340.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 164634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).