1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one

C20H19FN4O2 — CID 25205400

IUPAC1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCNCC1
InChIInChI=1S/C20H19FN4O2/c21-17-6-5-14(11-16(17)20(27)24-9-7-22-8-10-24)13-25-18-4-2-1-3-15(18)19(26)12-23-25/h1-6,11-12,22H,7-10,13H2
InChIKeyLTDQIIGNRFEWDA-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.63
Rot. Bonds3

About 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one

1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one (PubChem CID 25205400) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one
PubChem CID25205400
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCNCC1
InChIInChI=1S/C20H19FN4O2/c21-17-6-5-14(11-16(17)20(27)24-9-7-22-8-10-24)13-25-18-4-2-1-3-15(18)19(26)12-23-25/h1-6,11-12,22H,7-10,13H2
InChIKeyLTDQIIGNRFEWDA-UHFFFAOYSA-N
XLogP1.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one?
The IUPAC name of 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one (CID 25205400) is 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one.
What is the SMILES notation for 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one?
The canonical SMILES for 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCNCC1.
What is the InChIKey of 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one?
The InChIKey is LTDQIIGNRFEWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-17-6-5-14(11-16(17)20(27)24-9-7-22-8-10-24)13-25-18-4-2-1-3-15(18)19(26)12-23-25/h1-6,11-12,22H,7-10,13H2.
What are the key properties of 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one?
1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one has a molecular weight of 366.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one is sourced from PubChem (CID 25205400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).