3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

C14H17FN6 — CID 58395556

IUPAC3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESCCN1CC[C@@H](n2[nH]nc3cnc4nccc4c32)[C@@H](F)C1
InChIInChI=1S/C14H17FN6/c1-2-20-6-4-12(10(15)8-20)21-13-9-3-5-16-14(9)17-7-11(13)18-19-21/h3,5,7,10,12,19H,2,4,6,8H2,1H3/t10-,12+/m0/s1
InChIKeyWHRUJRVWVKGDOW-CMPLNLGQSA-N
MW288.33 g/mol
LogP1.91
Rot. Bonds2

About 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (PubChem CID 58395556) has the molecular formula C14H17FN6 and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
PubChem CID58395556
Molecular FormulaC14H17FN6
Molecular Weight288.33 g/mol
Exact Mass288.15
IUPAC Name3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESCCN1CC[C@@H](n2[nH]nc3cnc4nccc4c32)[C@@H](F)C1
InChIInChI=1S/C14H17FN6/c1-2-20-6-4-12(10(15)8-20)21-13-9-3-5-16-14(9)17-7-11(13)18-19-21/h3,5,7,10,12,19H,2,4,6,8H2,1H3/t10-,12+/m0/s1
InChIKeyWHRUJRVWVKGDOW-CMPLNLGQSA-N
XLogP1.91
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The IUPAC name of 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (CID 58395556) is 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.
What is the SMILES notation for 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The canonical SMILES for 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is CCN1CC[C@@H](n2[nH]nc3cnc4nccc4c32)[C@@H](F)C1.
What is the InChIKey of 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The InChIKey is WHRUJRVWVKGDOW-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17FN6/c1-2-20-6-4-12(10(15)8-20)21-13-9-3-5-16-14(9)17-7-11(13)18-19-21/h3,5,7,10,12,19H,2,4,6,8H2,1H3/t10-,12+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene has a molecular weight of 288.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is sourced from PubChem (CID 58395556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).