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

C24H22F2N2O7 — CID 139917730

IUPAC1'-[2-[[4-(3,4-difluorophenyl)phenyl]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(CCOCc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H22F2N2O7/c25-18-6-5-17(13-19(18)26)16-3-1-15(2-4-16)14-32-12-11-27-9-7-24(8-10-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-6,13,22H,7-12,14H2
InChIKeyPLKVKJVPTHUICZ-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.78
Rot. Bonds6

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

1'-[2-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139917730) has the molecular formula C24H22F2N2O7 and a molecular weight of 488.44 g/mol. Its IUPAC name is 1'-[2-[[4-(3,4-difluorophenyl)phenyl]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-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139917730
Molecular FormulaC24H22F2N2O7
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name1'-[2-[[4-(3,4-difluorophenyl)phenyl]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(CCOCc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H22F2N2O7/c25-18-6-5-17(13-19(18)26)16-3-1-15(2-4-16)14-32-12-11-27-9-7-24(8-10-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-6,13,22H,7-12,14H2
InChIKeyPLKVKJVPTHUICZ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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'-[2-[[4-(3,4-difluorophenyl)phenyl]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-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139917730) is 1'-[2-[[4-(3,4-difluorophenyl)phenyl]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-[[4-(3,4-difluorophenyl)phenyl]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-[[4-(3,4-difluorophenyl)phenyl]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(CCOCc2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1'-[2-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is PLKVKJVPTHUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O7/c25-18-6-5-17(13-19(18)26)16-3-1-15(2-4-16)14-32-12-11-27-9-7-24(8-10-27)22-28(23(31)34-24)35-21(30)20(29)33-22/h1-6,13,22H,7-12,14H2.
What are the key properties of 1'-[2-[[4-(3,4-difluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[2-[[4-(3,4-difluorophenyl)phenyl]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 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[[4-(3,4-difluorophenyl)phenyl]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 139917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).