1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one

C16H14FN3O — CID 107522295

IUPAC1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
SMILESNC(Cn1ncc(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c17-12-7-5-11(6-8-12)14(18)10-20-15-4-2-1-3-13(15)16(21)9-19-20/h1-9,14H,10,18H2
InChIKeyBDAFQNZITRFREA-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.24
Rot. Bonds3

About 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one

1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one (PubChem CID 107522295) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
PubChem CID107522295
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
SMILESNC(Cn1ncc(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c17-12-7-5-11(6-8-12)14(18)10-20-15-4-2-1-3-13(15)16(21)9-19-20/h1-9,14H,10,18H2
InChIKeyBDAFQNZITRFREA-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one?
The IUPAC name of 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one (CID 107522295) is 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one is NC(Cn1ncc(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one?
The InChIKey is BDAFQNZITRFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-12-7-5-11(6-8-12)14(18)10-20-15-4-2-1-3-13(15)16(21)9-19-20/h1-9,14H,10,18H2.
What are the key properties of 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one?
1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one has a molecular weight of 283.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one is sourced from PubChem (CID 107522295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).