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

C25H24F2N2O7 — CID 139851814

IUPAC1'-[3-[bis(4-fluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24F2N2O7/c26-18-6-2-16(3-7-18)20(17-4-8-19(27)9-5-17)33-15-1-12-28-13-10-25(11-14-28)23-29(24(32)35-25)36-22(31)21(30)34-23/h2-9,20,23H,1,10-15H2
InChIKeyPAQVKPMGQLCOGN-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.09
Rot. Bonds7

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

1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139851814) has the molecular formula C25H24F2N2O7 and a molecular weight of 502.47 g/mol. Its IUPAC name is 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139851814
Molecular FormulaC25H24F2N2O7
Molecular Weight502.47 g/mol
Exact Mass502.16
IUPAC Name1'-[3-[bis(4-fluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24F2N2O7/c26-18-6-2-16(3-7-18)20(17-4-8-19(27)9-5-17)33-15-1-12-28-13-10-25(11-14-28)23-29(24(32)35-25)36-22(31)21(30)34-23/h2-9,20,23H,1,10-15H2
InChIKeyPAQVKPMGQLCOGN-UHFFFAOYSA-N
XLogP3.09
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.09
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'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139851814) is 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]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'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is PAQVKPMGQLCOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O7/c26-18-6-2-16(3-7-18)20(17-4-8-19(27)9-5-17)33-15-1-12-28-13-10-25(11-14-28)23-29(24(32)35-25)36-22(31)21(30)34-23/h2-9,20,23H,1,10-15H2.
What are the key properties of 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 502.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139851814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).