5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C22H26F2N4O2 — CID 168761543

IUPAC5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCCC1=CNC(N2CCC3(CC2)OC2CCC(c4cc(F)cc(F)c4)N2C3=O)=NC1
InChIInChI=1S/C22H26F2N4O2/c1-2-14-12-25-21(26-13-14)27-7-5-22(6-8-27)20(29)28-18(3-4-19(28)30-22)15-9-16(23)11-17(24)10-15/h9-12,18-19H,2-8,13H2,1H3,(H,25,26)
InChIKeyBBLURPKTAMBSRC-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.07
Rot. Bonds2

About 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761543) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761543
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCCC1=CNC(N2CCC3(CC2)OC2CCC(c4cc(F)cc(F)c4)N2C3=O)=NC1
InChIInChI=1S/C22H26F2N4O2/c1-2-14-12-25-21(26-13-14)27-7-5-22(6-8-27)20(29)28-18(3-4-19(28)30-22)15-9-16(23)11-17(24)10-15/h9-12,18-19H,2-8,13H2,1H3,(H,25,26)
InChIKeyBBLURPKTAMBSRC-UHFFFAOYSA-N
XLogP3.07
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761543) is 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is CCC1=CNC(N2CCC3(CC2)OC2CCC(c4cc(F)cc(F)c4)N2C3=O)=NC1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is BBLURPKTAMBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-2-14-12-25-21(26-13-14)27-7-5-22(6-8-27)20(29)28-18(3-4-19(28)30-22)15-9-16(23)11-17(24)10-15/h9-12,18-19H,2-8,13H2,1H3,(H,25,26).
What are the key properties of 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 416.47 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).