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

C17H20FN3O — CID 3338635

IUPAC1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(C3CCCO3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H20FN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h6-9,15,19H,1-5,10-11H2
InChIKeyLBHJSDZIDWHISL-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.61
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3338635) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3338635
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(C3CCCO3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H20FN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h6-9,15,19H,1-5,10-11H2
InChIKeyLBHJSDZIDWHISL-UHFFFAOYSA-N
XLogP3.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine 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 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3338635) is 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(-n2nc(C3CCCO3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is LBHJSDZIDWHISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h6-9,15,19H,1-5,10-11H2.
What are the key properties of 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 301.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3338635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).