8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C23H27F2N2O3+ — CID 139917725

IUPAC8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C23H26F2N2O3/c1-27(12-10-23(11-13-27)16-26-22(28)30-23)14-15-29-21(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,21H,10-16H2,1H3/p+1
InChIKeyZHJCYZAFFPTWEF-UHFFFAOYSA-O
MW417.48 g/mol
LogP3.79
Rot. Bonds6

About 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 139917725) has the molecular formula C23H27F2N2O3+ and a molecular weight of 417.48 g/mol. Its IUPAC name is 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID139917725
Molecular FormulaC23H27F2N2O3+
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C23H26F2N2O3/c1-27(12-10-23(11-13-27)16-26-22(28)30-23)14-15-29-21(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,21H,10-16H2,1H3/p+1
InChIKeyZHJCYZAFFPTWEF-UHFFFAOYSA-O
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 139917725) is 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is C[N+]1(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CCC2(CC1)CNC(=O)O2.
What is the InChIKey of 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is ZHJCYZAFFPTWEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26F2N2O3/c1-27(12-10-23(11-13-27)16-26-22(28)30-23)14-15-29-21(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,21H,10-16H2,1H3/p+1.
What are the key properties of 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 417.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 139917725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).