1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

C26H26F2N2O7 — CID 139851810

IUPAC1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
SMILESO=C1OC2N(OC1=O)C(=O)OC21CCN(CCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26F2N2O7/c27-19-7-3-17(4-8-19)21(18-5-9-20(28)10-6-18)34-16-2-1-13-29-14-11-26(12-15-29)24-30(25(33)36-26)37-23(32)22(31)35-24/h3-10,21,24H,1-2,11-16H2
InChIKeyCKSFDQGVEIAWLL-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.48
Rot. Bonds8

About 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139851810) has the molecular formula C26H26F2N2O7 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139851810
Molecular FormulaC26H26F2N2O7
Molecular Weight516.50 g/mol
Exact Mass516.17
IUPAC Name1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
SMILESO=C1OC2N(OC1=O)C(=O)OC21CCN(CCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26F2N2O7/c27-19-7-3-17(4-8-19)21(18-5-9-20(28)10-6-18)34-16-2-1-13-29-14-11-26(12-15-29)24-30(25(33)36-26)37-23(32)22(31)35-24/h3-10,21,24H,1-2,11-16H2
InChIKeyCKSFDQGVEIAWLL-UHFFFAOYSA-N
XLogP3.48
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139851810) is 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.
What is the SMILES notation for 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is O=C1OC2N(OC1=O)C(=O)OC21CCN(CCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is CKSFDQGVEIAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O7/c27-19-7-3-17(4-8-19)21(18-5-9-20(28)10-6-18)34-16-2-1-13-29-14-11-26(12-15-29)24-30(25(33)36-26)37-23(32)22(31)35-24/h3-10,21,24H,1-2,11-16H2.
What are the key properties of 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 516.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139851810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).