7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C22H21F4N3O4 — CID 118743718

IUPAC7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c21-16-6-4-15(5-7-16)18(25)24-12-9-20(14-24)8-11-23(19(20)26)13-17-3-1-2-10-22-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7)
InChIKeySTKJNOLGGHILEA-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.12
Rot. Bonds3

About 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743718) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743718
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c21-16-6-4-15(5-7-16)18(25)24-12-9-20(14-24)8-11-23(19(20)26)13-17-3-1-2-10-22-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7)
InChIKeySTKJNOLGGHILEA-UHFFFAOYSA-N
XLogP3.12
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 118743718) is 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.
What is the InChIKey of 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is STKJNOLGGHILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C2HF3O2/c21-16-6-4-15(5-7-16)18(25)24-12-9-20(14-24)8-11-23(19(20)26)13-17-3-1-2-10-22-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7).
What are the key properties of 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).