7-[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]-8-chloro-1H-quinolin-2-one

C27H23ClFN7O — CID 164860753

About 7-[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]-8-chloro-1H-quinolin-2-one

7-[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]-8-chloro-1H-quinolin-2-one (PubChem CID 164860753) has the molecular formula C27H23ClFN7O and a molecular weight of 515.98 g/mol. Its IUPAC name is 7-[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]-8-chloro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-[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]-8-chloro-1H-quinolin-2-one
• PubChem CID: 164860753
• Molecular Formula: C27H23ClFN7O
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.16
• IUPAC Name: 7-[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]-8-chloro-1H-quinolin-2-one
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6ccc(=O)[nH]c6c5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C27H23ClFN7O/c28-22-15(7-5-14-6-8-21(37)33-23(14)22)24-25-26(35-34-24)32-20(11-31-25)36-10-9-16-18(12-36)27(16,13-30)17-3-1-2-4-19(17)29/h1-8,11,16,18H,9-10,12-13,30H2,(H,33,37)(H,32,34,35)/t16-,18+,27-/m1/s1
• InChIKey: RWWHGJLDIDBQBS-WXFDILNBSA-N
• XLogP: 4.01
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[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]-8-chloro-1H-quinolin-2-one?

The IUPAC name of 7-[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]-8-chloro-1H-quinolin-2-one (CID 164860753) is 7-[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]-8-chloro-1H-quinolin-2-one.

What is the SMILES notation for 7-[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]-8-chloro-1H-quinolin-2-one?

The canonical SMILES for 7-[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]-8-chloro-1H-quinolin-2-one is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6ccc(=O)[nH]c6c5Cl)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 7-[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]-8-chloro-1H-quinolin-2-one?

The InChIKey is RWWHGJLDIDBQBS-WXFDILNBSA-N. The full InChI is InChI=1S/C27H23ClFN7O/c28-22-15(7-5-14-6-8-21(37)33-23(14)22)24-25-26(35-34-24)32-20(11-31-25)36-10-9-16-18(12-36)27(16,13-30)17-3-1-2-4-19(17)29/h1-8,11,16,18H,9-10,12-13,30H2,(H,33,37)(H,32,34,35)/t16-,18+,27-/m1/s1.

What are the key properties of 7-[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]-8-chloro-1H-quinolin-2-one?

7-[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]-8-chloro-1H-quinolin-2-one has a molecular weight of 515.98 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]-8-chloro-1H-quinolin-2-one is sourced from PubChem (CID 164860753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).