3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile

C25H21F2N3O7 — CID 139917714

IUPAC3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccc(COCCN3CCC4(CC3)OC(=O)N3OC(=O)C(=O)OC34)c2F)c1
InChIInChI=1S/C25H21F2N3O7/c26-18-5-4-17(20(27)19(18)16-3-1-2-15(12-16)13-28)14-34-11-10-29-8-6-25(7-9-29)23-30(24(33)36-25)37-22(32)21(31)35-23/h1-5,12,23H,6-11,14H2
InChIKeyILDJQWRYQHZZIG-UHFFFAOYSA-N
MW513.45 g/mol
LogP2.65
Rot. Bonds6

About 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile

3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile (PubChem CID 139917714) has the molecular formula C25H21F2N3O7 and a molecular weight of 513.45 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile
PubChem CID139917714
Molecular FormulaC25H21F2N3O7
Molecular Weight513.45 g/mol
Exact Mass513.13
IUPAC Name3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccc(COCCN3CCC4(CC3)OC(=O)N3OC(=O)C(=O)OC34)c2F)c1
InChIInChI=1S/C25H21F2N3O7/c26-18-5-4-17(20(27)19(18)16-3-1-2-15(12-16)13-28)14-34-11-10-29-8-6-25(7-9-29)23-30(24(33)36-25)37-22(32)21(31)35-23/h1-5,12,23H,6-11,14H2
InChIKeyILDJQWRYQHZZIG-UHFFFAOYSA-N
XLogP2.65
TPSA118.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile?
The IUPAC name of 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile (CID 139917714) is 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile is N#Cc1cccc(-c2c(F)ccc(COCCN3CCC4(CC3)OC(=O)N3OC(=O)C(=O)OC34)c2F)c1.
What is the InChIKey of 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile?
The InChIKey is ILDJQWRYQHZZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O7/c26-18-5-4-17(20(27)19(18)16-3-1-2-15(12-16)13-28)14-34-11-10-29-8-6-25(7-9-29)23-30(24(33)36-25)37-22(32)21(31)35-23/h1-5,12,23H,6-11,14H2.
What are the key properties of 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile?
3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile has a molecular weight of 513.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-3-[2-(2,3,6-trioxospiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-1'-yl)ethoxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 139917714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).