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

C24H22F2N2O7 — CID 139851827

IUPAC1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]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(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22F2N2O7/c25-17-5-1-15(2-6-17)19(16-3-7-18(26)8-4-16)32-14-13-27-11-9-24(10-12-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-8,19,22H,9-14H2
InChIKeyKQWPLKFOROTZFY-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.70
Rot. Bonds6

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

1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139851827) has the molecular formula C24H22F2N2O7 and a molecular weight of 488.44 g/mol. Its IUPAC name is 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139851827
Molecular FormulaC24H22F2N2O7
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]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(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22F2N2O7/c25-17-5-1-15(2-6-17)19(16-3-7-18(26)8-4-16)32-14-13-27-11-9-24(10-12-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-8,19,22H,9-14H2
InChIKeyKQWPLKFOROTZFY-UHFFFAOYSA-N
XLogP2.70
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139851827) is 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]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'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]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(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is KQWPLKFOROTZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O7/c25-17-5-1-15(2-6-17)19(16-3-7-18(26)8-4-16)32-14-13-27-11-9-24(10-12-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-8,19,22H,9-14H2.
What are the key properties of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 488.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139851827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).