6-[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]-1,1-dioxo-1,2-benzothiazol-3-one

C25H22FN7O3S — CID 164860925

About 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one

6-[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]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 164860925) has the molecular formula C25H22FN7O3S and a molecular weight of 519.56 g/mol. Its IUPAC name is 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 164860925
• Molecular Formula: C25H22FN7O3S
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.15
• IUPAC Name: 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)S(=O)(=O)NC6=O)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C25H22FN7O3S/c26-18-4-2-1-3-16(18)25(12-27)15-7-8-33(11-17(15)25)20-10-28-22-21(30-31-23(22)29-20)13-5-6-14-19(9-13)37(35,36)32-24(14)34/h1-6,9-10,15,17H,7-8,11-12,27H2,(H,32,34)(H,29,30,31)/t15-,17+,25-/m1/s1
• InChIKey: RGBFGLIITGJQRF-VFHHBZAHSA-N
• XLogP: 1.94
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one (CID 164860925) is 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)S(=O)(=O)NC6=O)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is RGBFGLIITGJQRF-VFHHBZAHSA-N. The full InChI is InChI=1S/C25H22FN7O3S/c26-18-4-2-1-3-16(18)25(12-27)15-7-8-33(11-17(15)25)20-10-28-22-21(30-31-23(22)29-20)13-5-6-14-19(9-13)37(35,36)32-24(14)34/h1-6,9-10,15,17H,7-8,11-12,27H2,(H,32,34)(H,29,30,31)/t15-,17+,25-/m1/s1.

What are the key properties of 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one?

6-[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]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 519.56 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 164860925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).