1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione

C17H17FN6O2 — CID 166103303

IUPAC1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C23CC(F)(C2)C3)CCN1Cc1cn(-c2ccccn2)nn1
InChIInChI=1S/C17H17FN6O2/c18-16-9-17(10-16,11-16)23-6-5-22(14(25)15(23)26)7-12-8-24(21-20-12)13-3-1-2-4-19-13/h1-4,8H,5-7,9-11H2
InChIKeyHKEATTKAVLWHOG-UHFFFAOYSA-N
MW356.36 g/mol
LogP0.48
Rot. Bonds4

About 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione

1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione (PubChem CID 166103303) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione
PubChem CID166103303
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C23CC(F)(C2)C3)CCN1Cc1cn(-c2ccccn2)nn1
InChIInChI=1S/C17H17FN6O2/c18-16-9-17(10-16,11-16)23-6-5-22(14(25)15(23)26)7-12-8-24(21-20-12)13-3-1-2-4-19-13/h1-4,8H,5-7,9-11H2
InChIKeyHKEATTKAVLWHOG-UHFFFAOYSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione (CID 166103303) is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione is O=C1C(=O)N(C23CC(F)(C2)C3)CCN1Cc1cn(-c2ccccn2)nn1.
What is the InChIKey of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione?
The InChIKey is HKEATTKAVLWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c18-16-9-17(10-16,11-16)23-6-5-22(14(25)15(23)26)7-12-8-24(21-20-12)13-3-1-2-4-19-13/h1-4,8H,5-7,9-11H2.
What are the key properties of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione?
1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione has a molecular weight of 356.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[(1-pyridin-2-yltriazol-4-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).