[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone

C17H30FN5O — CID 134340080

IUPAC[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone
SMILESNC1CNCC(F)C1N1CCN(C(=O)C2CN3CCC2CC3)CC1
InChIInChI=1S/C17H30FN5O/c18-14-9-20-10-15(19)16(14)22-5-7-23(8-6-22)17(24)13-11-21-3-1-12(13)2-4-21/h12-16,20H,1-11,19H2
InChIKeyPUULCOXPWSWKQE-UHFFFAOYSA-N
MW339.46 g/mol
LogP-0.89
Rot. Bonds2

About [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone

[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone (PubChem CID 134340080) has the molecular formula C17H30FN5O and a molecular weight of 339.46 g/mol. Its IUPAC name is [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone
PubChem CID134340080
Molecular FormulaC17H30FN5O
Molecular Weight339.46 g/mol
Exact Mass339.24
IUPAC Name[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone
SMILESNC1CNCC(F)C1N1CCN(C(=O)C2CN3CCC2CC3)CC1
InChIInChI=1S/C17H30FN5O/c18-14-9-20-10-15(19)16(14)22-5-7-23(8-6-22)17(24)13-11-21-3-1-12(13)2-4-21/h12-16,20H,1-11,19H2
InChIKeyPUULCOXPWSWKQE-UHFFFAOYSA-N
XLogP-0.89
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone?
The IUPAC name of [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone (CID 134340080) is [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone.
What is the SMILES notation for [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone?
The canonical SMILES for [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone is NC1CNCC(F)C1N1CCN(C(=O)C2CN3CCC2CC3)CC1.
What is the InChIKey of [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone?
The InChIKey is PUULCOXPWSWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN5O/c18-14-9-20-10-15(19)16(14)22-5-7-23(8-6-22)17(24)13-11-21-3-1-12(13)2-4-21/h12-16,20H,1-11,19H2.
What are the key properties of [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone?
[4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-5-fluoropiperidin-4-yl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-3-yl)methanone is sourced from PubChem (CID 134340080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).