1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

C27H28F2N2O7 — CID 139851804

IUPAC1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]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(CCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2O7/c28-20-8-4-18(5-9-20)22(19-6-10-21(29)11-7-19)35-17-3-1-2-14-30-15-12-27(13-16-30)25-31(26(34)37-27)38-24(33)23(32)36-25/h4-11,22,25H,1-3,12-17H2
InChIKeyFBVHAOUUIHGRRD-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.87
Rot. Bonds9

About 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione

1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139851804) has the molecular formula C27H28F2N2O7 and a molecular weight of 530.52 g/mol. Its IUPAC name is 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139851804
Molecular FormulaC27H28F2N2O7
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC Name1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]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(CCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2O7/c28-20-8-4-18(5-9-20)22(19-6-10-21(29)11-7-19)35-17-3-1-2-14-30-15-12-27(13-16-30)25-31(26(34)37-27)38-24(33)23(32)36-25/h4-11,22,25H,1-3,12-17H2
InChIKeyFBVHAOUUIHGRRD-UHFFFAOYSA-N
XLogP3.87
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.87
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'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139851804) is 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]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'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]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(CCCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is FBVHAOUUIHGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O7/c28-20-8-4-18(5-9-20)22(19-6-10-21(29)11-7-19)35-17-3-1-2-14-30-15-12-27(13-16-30)25-31(26(34)37-27)38-24(33)23(32)36-25/h4-11,22,25H,1-3,12-17H2.
What are the key properties of 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 530.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139851804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).