(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate

C30H31F2N2O3+ — CID 91089726

IUPAC(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate
SMILESCC1CC2CC[N+]1(CC(=O)c1ccccc1)CC2OC(=O)C(Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N2O3/c1-20-17-23-15-16-34(20,18-27(35)21-7-3-2-4-8-21)19-28(23)37-30(36)29(22-11-13-24(31)14-12-22)33-26-10-6-5-9-25(26)32/h2-14,20,23,28-29,33H,15-19H2,1H3/q+1
InChIKeyYKYCXVDAUGLHLW-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.54
Rot. Bonds8

About (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate

(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate (PubChem CID 91089726) has the molecular formula C30H31F2N2O3+ and a molecular weight of 505.59 g/mol. Its IUPAC name is (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate
PubChem CID91089726
Molecular FormulaC30H31F2N2O3+
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate
SMILESCC1CC2CC[N+]1(CC(=O)c1ccccc1)CC2OC(=O)C(Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N2O3/c1-20-17-23-15-16-34(20,18-27(35)21-7-3-2-4-8-21)19-28(23)37-30(36)29(22-11-13-24(31)14-12-22)33-26-10-6-5-9-25(26)32/h2-14,20,23,28-29,33H,15-19H2,1H3/q+1
InChIKeyYKYCXVDAUGLHLW-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate?
The IUPAC name of (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate (CID 91089726) is (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate.
What is the SMILES notation for (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate?
The canonical SMILES for (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate is CC1CC2CC[N+]1(CC(=O)c1ccccc1)CC2OC(=O)C(Nc1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate?
The InChIKey is YKYCXVDAUGLHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N2O3/c1-20-17-23-15-16-34(20,18-27(35)21-7-3-2-4-8-21)19-28(23)37-30(36)29(22-11-13-24(31)14-12-22)33-26-10-6-5-9-25(26)32/h2-14,20,23,28-29,33H,15-19H2,1H3/q+1.
What are the key properties of (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate?
(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate has a molecular weight of 505.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 91089726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).