1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C20H27FN4 — CID 4286535

IUPAC1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H27FN4/c21-16-7-9-17(10-8-16)25-20-18(6-2-3-12-22-20)19(23-25)11-15-24-13-4-1-5-14-24/h7-10,22H,1-6,11-15H2
InChIKeyGRLNCFJNCYNYBL-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.79
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4286535) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4286535
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H27FN4/c21-16-7-9-17(10-8-16)25-20-18(6-2-3-12-22-20)19(23-25)11-15-24-13-4-1-5-14-24/h7-10,22H,1-6,11-15H2
InChIKeyGRLNCFJNCYNYBL-UHFFFAOYSA-N
XLogP3.79
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4286535) is 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is GRLNCFJNCYNYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c21-16-7-9-17(10-8-16)25-20-18(6-2-3-12-22-20)19(23-25)11-15-24-13-4-1-5-14-24/h7-10,22H,1-6,11-15H2.
What are the key properties of 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 342.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4286535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).