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

C28H30F2N2O7 — CID 139851803

IUPAC1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]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(CCCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H30F2N2O7/c29-21-9-5-19(6-10-21)23(20-7-11-22(30)12-8-20)36-18-4-2-1-3-15-31-16-13-28(14-17-31)26-32(27(35)38-28)39-25(34)24(33)37-26/h5-12,23,26H,1-4,13-18H2
InChIKeyUYXKUGZEVGXGKN-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.26
Rot. Bonds10

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

1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139851803) has the molecular formula C28H30F2N2O7 and a molecular weight of 544.55 g/mol. Its IUPAC name is 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139851803
Molecular FormulaC28H30F2N2O7
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Name1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]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(CCCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H30F2N2O7/c29-21-9-5-19(6-10-21)23(20-7-11-22(30)12-8-20)36-18-4-2-1-3-15-31-16-13-28(14-17-31)26-32(27(35)38-28)39-25(34)24(33)37-26/h5-12,23,26H,1-4,13-18H2
InChIKeyUYXKUGZEVGXGKN-UHFFFAOYSA-N
XLogP4.26
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.26
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'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139851803) is 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]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'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]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(CCCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is UYXKUGZEVGXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O7/c29-21-9-5-19(6-10-21)23(20-7-11-22(30)12-8-20)36-18-4-2-1-3-15-31-16-13-28(14-17-31)26-32(27(35)38-28)39-25(34)24(33)37-26/h5-12,23,26H,1-4,13-18H2.
What are the key properties of 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 544.55 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139851803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).