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

C24H23FN2O7 — CID 139917716

IUPAC1'-[2-[[4-(2-fluorophenyl)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(-c3ccccc3F)cc2)CC1
InChIInChI=1S/C24H23FN2O7/c25-19-4-2-1-3-18(19)17-7-5-16(6-8-17)15-31-14-13-26-11-9-24(10-12-26)22-27(23(30)33-24)34-21(29)20(28)32-22/h1-8,22H,9-15H2
InChIKeyJJGXFTYIDOEDQO-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.64
Rot. Bonds6

About 1'-[2-[[4-(2-fluorophenyl)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-(2-fluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139917716) has the molecular formula C24H23FN2O7 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1'-[2-[[4-(2-fluorophenyl)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-(2-fluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139917716
Molecular FormulaC24H23FN2O7
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name1'-[2-[[4-(2-fluorophenyl)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(-c3ccccc3F)cc2)CC1
InChIInChI=1S/C24H23FN2O7/c25-19-4-2-1-3-18(19)17-7-5-16(6-8-17)15-31-14-13-26-11-9-24(10-12-26)22-27(23(30)33-24)34-21(29)20(28)32-22/h1-8,22H,9-15H2
InChIKeyJJGXFTYIDOEDQO-UHFFFAOYSA-N
XLogP2.64
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.64
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-(2-fluorophenyl)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-(2-fluorophenyl)phenyl]methoxy]ethyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139917716) is 1'-[2-[[4-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)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(-c3ccccc3F)cc2)CC1.
What is the InChIKey of 1'-[2-[[4-(2-fluorophenyl)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 JJGXFTYIDOEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O7/c25-19-4-2-1-3-18(19)17-7-5-16(6-8-17)15-31-14-13-26-11-9-24(10-12-26)22-27(23(30)33-24)34-21(29)20(28)32-22/h1-8,22H,9-15H2.
What are the key properties of 1'-[2-[[4-(2-fluorophenyl)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-(2-fluorophenyl)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 470.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[[4-(2-fluorophenyl)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 139917716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).