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

C27H24FN7O — CID 171410190

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

7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one (PubChem CID 171410190) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one
• PubChem CID: 171410190
• Molecular Formula: C27H24FN7O
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.20
• IUPAC Name: 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one
• SMILES: CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6cn[nH]c(=O)c6c5)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C27H24FN7O/c1-2-27(19-5-3-4-6-21(19)28)18-9-10-35(14-20(18)27)22-13-29-24-23(32-33-25(24)31-22)15-7-8-16-12-30-34-26(36)17(16)11-15/h3-8,11-13,18,20H,2,9-10,14H2,1H3,(H,34,36)(H,31,32,33)/t18-,20+,27-/m1/s1
• InChIKey: VHBYTMSAXUQHJF-ZNFWPTJWSA-N
• XLogP: 4.20
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• 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	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one (CID 171410190) is 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one.

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

The canonical SMILES for 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6cn[nH]c(=O)c6c5)[nH]nc4n3)C[C@@H]21.

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

The InChIKey is VHBYTMSAXUQHJF-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-2-27(19-5-3-4-6-21(19)28)18-9-10-35(14-20(18)27)22-13-29-24-23(32-33-25(24)31-22)15-7-8-16-12-30-34-26(36)17(16)11-15/h3-8,11-13,18,20H,2,9-10,14H2,1H3,(H,34,36)(H,31,32,33)/t18-,20+,27-/m1/s1.

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

7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one has a molecular weight of 481.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 171410190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).