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

C21H18BrN3O — CID 3939595

IUPAC3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESBrc1cccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)c1
InChIInChI=1S/C21H18BrN3O/c22-15-7-5-8-16(13-15)25-21-17(9-3-4-11-23-21)20(24-25)19-12-14-6-1-2-10-18(14)26-19/h1-2,5-8,10,12-13,23H,3-4,9,11H2
InChIKeyYMXMPZBUCHBDTJ-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.80
Rot. Bonds2

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

3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3939595) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3939595
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESBrc1cccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)c1
InChIInChI=1S/C21H18BrN3O/c22-15-7-5-8-16(13-15)25-21-17(9-3-4-11-23-21)20(24-25)19-12-14-6-1-2-10-18(14)26-19/h1-2,5-8,10,12-13,23H,3-4,9,11H2
InChIKeyYMXMPZBUCHBDTJ-UHFFFAOYSA-N
XLogP5.80
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3939595) is 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Brc1cccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YMXMPZBUCHBDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-15-7-5-8-16(13-15)25-21-17(9-3-4-11-23-21)20(24-25)19-12-14-6-1-2-10-18(14)26-19/h1-2,5-8,10,12-13,23H,3-4,9,11H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 408.30 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3939595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).