1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate

C26H31B2ClF10N4O4 — CID 173031322

IUPAC1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate
SMILESCCOC(=O)c1ccc(-c2cc(OC)cc(OC)c2F)c2nccnc12.F[B-](F)(F)F.F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C19H17FN2O4.C7H14ClFN2.2BF4/c1-4-26-19(23)13-6-5-12(17-18(13)22-8-7-21-17)14-9-11(24-2)10-15(25-3)16(14)20;8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)5/h5-10H,4H2,1-3H3;1-7H2;;/q;+2;2*-1
InChIKeyQIKUAGDCKDZRTA-UHFFFAOYSA-N
MW710.62 g/mol
LogP6.96
Rot. Bonds6

About 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate

1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate (PubChem CID 173031322) has the molecular formula C26H31B2ClF10N4O4 and a molecular weight of 710.62 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate.

Molecular Properties

Compound Name1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate
PubChem CID173031322
Molecular FormulaC26H31B2ClF10N4O4
Molecular Weight710.62 g/mol
Exact Mass710.21
IUPAC Name1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate
SMILESCCOC(=O)c1ccc(-c2cc(OC)cc(OC)c2F)c2nccnc12.F[B-](F)(F)F.F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C19H17FN2O4.C7H14ClFN2.2BF4/c1-4-26-19(23)13-6-5-12(17-18(13)22-8-7-21-17)14-9-11(24-2)10-15(25-3)16(14)20;8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)5/h5-10H,4H2,1-3H3;1-7H2;;/q;+2;2*-1
InChIKeyQIKUAGDCKDZRTA-UHFFFAOYSA-N
XLogP6.96
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate?
The IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate (CID 173031322) is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate.
What is the SMILES notation for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate?
The canonical SMILES for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate is CCOC(=O)c1ccc(-c2cc(OC)cc(OC)c2F)c2nccnc12.F[B-](F)(F)F.F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2.
What is the InChIKey of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate?
The InChIKey is QIKUAGDCKDZRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4.C7H14ClFN2.2BF4/c1-4-26-19(23)13-6-5-12(17-18(13)22-8-7-21-17)14-9-11(24-2)10-15(25-3)16(14)20;8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)5/h5-10H,4H2,1-3H3;1-7H2;;/q;+2;2*-1.
What are the key properties of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate?
1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate has a molecular weight of 710.62 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate is sourced from PubChem (CID 173031322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).