3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one

C27H24FN7O — CID 164861093

About 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one

3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one (PubChem CID 164861093) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one
• PubChem CID: 164861093
• Molecular Formula: C27H24FN7O
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.20
• IUPAC Name: 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc6ccccc6c(=O)[nH]5)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C27H24FN7O/c28-20-8-4-3-7-18(20)27(14-29)17-9-10-35(13-19(17)27)22-12-30-24-23(33-34-25(24)32-22)21-11-15-5-1-2-6-16(15)26(36)31-21/h1-8,11-12,17,19H,9-10,13-14,29H2,(H,31,36)(H,32,33,34)/t17-,19+,27-/m1/s1
• InChIKey: RAHRCIGCVCFNMA-QMALHXIISA-N
• XLogP: 3.35
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one?

The IUPAC name of 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one (CID 164861093) is 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one.

What is the SMILES notation for 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one?

The canonical SMILES for 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc6ccccc6c(=O)[nH]5)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one?

The InChIKey is RAHRCIGCVCFNMA-QMALHXIISA-N. The full InChI is InChI=1S/C27H24FN7O/c28-20-8-4-3-7-18(20)27(14-29)17-9-10-35(13-19(17)27)22-12-30-24-23(33-34-25(24)32-22)21-11-15-5-1-2-6-16(15)26(36)31-21/h1-8,11-12,17,19H,9-10,13-14,29H2,(H,31,36)(H,32,33,34)/t17-,19+,27-/m1/s1.

What are the key properties of 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one?

3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one has a molecular weight of 481.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 164861093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).