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

C17H20F3N3O4 — CID 118745267

IUPAC7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2.C2HF3O2/c1-12(19)18-9-6-15(11-18)5-8-17(14(15)20)10-13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-11H2,1H3;(H,6,7)
InChIKeyMMQRAONMAIDXOO-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.69
Rot. Bonds2

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

7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745267) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745267
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2.C2HF3O2/c1-12(19)18-9-6-15(11-18)5-8-17(14(15)20)10-13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-11H2,1H3;(H,6,7)
InChIKeyMMQRAONMAIDXOO-UHFFFAOYSA-N
XLogP1.69
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 118745267) is 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is MMQRAONMAIDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C2HF3O2/c1-12(19)18-9-6-15(11-18)5-8-17(14(15)20)10-13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-11H2,1H3;(H,6,7).
What are the key properties of 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 387.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).