7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 118745276

IUPAC7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c23-17(15-5-1-2-6-15)22-12-9-19(14-22)8-11-21(18(19)24)13-16-7-3-4-10-20-16;3-2(4,5)1(6)7/h1-4,7,10,15H,5-6,8-9,11-14H2;(H,6,7)
InChIKeyOSVKLYMCDJIGTO-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.63
Rot. Bonds3

About 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745276) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745276
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c23-17(15-5-1-2-6-15)22-12-9-19(14-22)8-11-21(18(19)24)13-16-7-3-4-10-20-16;3-2(4,5)1(6)7/h1-4,7,10,15H,5-6,8-9,11-14H2;(H,6,7)
InChIKeyOSVKLYMCDJIGTO-UHFFFAOYSA-N
XLogP2.63
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 118745276) is 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(C1CC=CC1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OSVKLYMCDJIGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c23-17(15-5-1-2-6-15)22-12-9-19(14-22)8-11-21(18(19)24)13-16-7-3-4-10-20-16;3-2(4,5)1(6)7/h1-4,7,10,15H,5-6,8-9,11-14H2;(H,6,7).
What are the key properties of 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopent-3-ene-1-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).