[(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C33H31ClFN7O4 — CID 170430281

About [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430281) has the molecular formula C33H31ClFN7O4 and a molecular weight of 644.11 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• PubChem CID: 170430281
• Molecular Formula: C33H31ClFN7O4
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.21
• IUPAC Name: [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• SMILES: O=C(O)NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)[nH]ccc6c5Cl)nn(C5CCCCO5)c4n3)C[C@@H]21
• InChI: InChI=1S/C33H31ClFN7O4/c34-27-18-10-12-36-31(43)19(18)8-9-20(27)28-29-30(42(40-28)26-7-3-4-14-46-26)39-25(15-37-29)41-13-11-21-23(16-41)33(21,17-38-32(44)45)22-5-1-2-6-24(22)35/h1-2,5-6,8-10,12,15,21,23,26,38H,3-4,7,11,13-14,16-17H2,(H,36,43)(H,44,45)/t21-,23+,26?,33-/m1/s1
• InChIKey: SWSMJJKLTGKXQK-SAKMXSGZSA-N
• XLogP: 5.49
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The IUPAC name of [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430281) is [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

What is the SMILES notation for [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The canonical SMILES for [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is O=C(O)NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)[nH]ccc6c5Cl)nn(C5CCCCO5)c4n3)C[C@@H]21.

What is the InChIKey of [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The InChIKey is SWSMJJKLTGKXQK-SAKMXSGZSA-N. The full InChI is InChI=1S/C33H31ClFN7O4/c34-27-18-10-12-36-31(43)19(18)8-9-20(27)28-29-30(42(40-28)26-7-3-4-14-46-26)39-25(15-37-29)41-13-11-21-23(16-41)33(21,17-38-32(44)45)22-5-1-2-6-24(22)35/h1-2,5-6,8-10,12,15,21,23,26,38H,3-4,7,11,13-14,16-17H2,(H,36,43)(H,44,45)/t21-,23+,26?,33-/m1/s1.

What are the key properties of [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

[(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 644.11 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7R)-3-[3-(5-chloro-1-oxo-2H-isoquinolin-6-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).