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

C25H22F4N2O7 — CID 139917729

IUPAC1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H22F4N2O7/c26-16-4-2-14(12-18(16)28)20(15-3-5-17(27)19(29)13-15)35-11-1-8-30-9-6-25(7-10-30)23-31(24(34)37-25)38-22(33)21(32)36-23/h2-5,12-13,20,23H,1,6-11H2
InChIKeyJLCCYCBIERRNRZ-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.37
Rot. Bonds7

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

1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (PubChem CID 139917729) has the molecular formula C25H22F4N2O7 and a molecular weight of 538.45 g/mol. Its IUPAC name is 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione.

Molecular Properties

Compound Name1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
PubChem CID139917729
Molecular FormulaC25H22F4N2O7
Molecular Weight538.45 g/mol
Exact Mass538.14
IUPAC Name1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H22F4N2O7/c26-16-4-2-14(12-18(16)28)20(15-3-5-17(27)19(29)13-15)35-11-1-8-30-9-6-25(7-10-30)23-31(24(34)37-25)38-22(33)21(32)36-23/h2-5,12-13,20,23H,1,6-11H2
InChIKeyJLCCYCBIERRNRZ-UHFFFAOYSA-N
XLogP3.37
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.37
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'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The IUPAC name of 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione (CID 139917729) is 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]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'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The canonical SMILES for 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]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(CCCOC(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
The InChIKey is JLCCYCBIERRNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O7/c26-16-4-2-14(12-18(16)28)20(15-3-5-17(27)19(29)13-15)35-11-1-8-30-9-6-25(7-10-30)23-31(24(34)37-25)38-22(33)21(32)36-23/h2-5,12-13,20,23H,1,6-11H2.
What are the key properties of 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione?
1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione has a molecular weight of 538.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[bis(3,4-difluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione is sourced from PubChem (CID 139917729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).