1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one

C22H20F2N4O2 — CID 67336293

IUPAC1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CC2CCC1CN2
InChIInChI=1S/C22H20F2N4O2/c23-14-2-6-20-18(8-14)21(29)10-26-28(20)11-13-1-5-19(24)17(7-13)22(30)27-12-15-3-4-16(27)9-25-15/h1-2,5-8,10,15-16,25H,3-4,9,11-12H2
InChIKeyARJQMDAWYQGIGN-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.30
Rot. Bonds3

About 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one

1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one (PubChem CID 67336293) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one.

Molecular Properties

Compound Name1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
PubChem CID67336293
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CC2CCC1CN2
InChIInChI=1S/C22H20F2N4O2/c23-14-2-6-20-18(8-14)21(29)10-26-28(20)11-13-1-5-19(24)17(7-13)22(30)27-12-15-3-4-16(27)9-25-15/h1-2,5-8,10,15-16,25H,3-4,9,11-12H2
InChIKeyARJQMDAWYQGIGN-UHFFFAOYSA-N
XLogP2.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The IUPAC name of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one (CID 67336293) is 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one.
What is the SMILES notation for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The canonical SMILES for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CC2CCC1CN2.
What is the InChIKey of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The InChIKey is ARJQMDAWYQGIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c23-14-2-6-20-18(8-14)21(29)10-26-28(20)11-13-1-5-19(24)17(7-13)22(30)27-12-15-3-4-16(27)9-25-15/h1-2,5-8,10,15-16,25H,3-4,9,11-12H2.
What are the key properties of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one has a molecular weight of 410.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one is sourced from PubChem (CID 67336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).