6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile

C21H18F2N4O — CID 162660757

IUPAC6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H18F2N4O/c1-28-19-11-15(22)10-16-20(19)25-13-14(12-24)21(16)27-8-6-26(7-9-27)18-5-3-2-4-17(18)23/h2-5,10-11,13H,6-9H2,1H3/i1D3
InChIKeyILGOICKJVGZODR-FIBGUPNXSA-N
MW383.42 g/mol
LogP3.72
Rot. Bonds4

About 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile

6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile (PubChem CID 162660757) has the molecular formula C21H18F2N4O and a molecular weight of 383.42 g/mol. Its IUPAC name is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile
PubChem CID162660757
Molecular FormulaC21H18F2N4O
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H18F2N4O/c1-28-19-11-15(22)10-16-20(19)25-13-14(12-24)21(16)27-8-6-26(7-9-27)18-5-3-2-4-17(18)23/h2-5,10-11,13H,6-9H2,1H3/i1D3
InChIKeyILGOICKJVGZODR-FIBGUPNXSA-N
XLogP3.72
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile (CID 162660757) is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile is [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile?
The InChIKey is ILGOICKJVGZODR-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-28-19-11-15(22)10-16-20(19)25-13-14(12-24)21(16)27-8-6-26(7-9-27)18-5-3-2-4-17(18)23/h2-5,10-11,13H,6-9H2,1H3/i1D3.
What are the key properties of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile?
6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(trideuteriomethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 162660757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).