6-[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]-2-methylisoquinolin-1-one

C29H27FN6O — CID 171410161

IUPAC6-[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]-2-methylisoquinolin-1-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)n(C)ccc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C29H27FN6O/c1-3-29(21-6-4-5-7-23(21)30)20-11-13-36(16-22(20)29)24-15-31-26-25(33-34-27(26)32-24)18-8-9-19-17(14-18)10-12-35(2)28(19)37/h4-10,12,14-15,20,22H,3,11,13,16H2,1-2H3,(H,32,33,34)/t20-,22+,29-/m1/s1
InChIKeyCPWCSUREJSIXMC-NSZUCLEHSA-N
MW494.57 g/mol
LogP4.82
Rot. Bonds4

About 6-[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]-2-methylisoquinolin-1-one

6-[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]-2-methylisoquinolin-1-one (PubChem CID 171410161) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-[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]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[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]-2-methylisoquinolin-1-one
PubChem CID171410161
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name6-[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]-2-methylisoquinolin-1-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)n(C)ccc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C29H27FN6O/c1-3-29(21-6-4-5-7-23(21)30)20-11-13-36(16-22(20)29)24-15-31-26-25(33-34-27(26)32-24)18-8-9-19-17(14-18)10-12-35(2)28(19)37/h4-10,12,14-15,20,22H,3,11,13,16H2,1-2H3,(H,32,33,34)/t20-,22+,29-/m1/s1
InChIKeyCPWCSUREJSIXMC-NSZUCLEHSA-N
XLogP4.82
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[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]-2-methylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[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]-2-methylisoquinolin-1-one (CID 171410161) is 6-[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]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[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]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[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]-2-methylisoquinolin-1-one is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(=O)n(C)ccc6c5)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 6-[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]-2-methylisoquinolin-1-one?
The InChIKey is CPWCSUREJSIXMC-NSZUCLEHSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-3-29(21-6-4-5-7-23(21)30)20-11-13-36(16-22(20)29)24-15-31-26-25(33-34-27(26)32-24)18-8-9-19-17(14-18)10-12-35(2)28(19)37/h4-10,12,14-15,20,22H,3,11,13,16H2,1-2H3,(H,32,33,34)/t20-,22+,29-/m1/s1.
What are the key properties of 6-[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]-2-methylisoquinolin-1-one?
6-[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]-2-methylisoquinolin-1-one has a molecular weight of 494.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-2-methylisoquinolin-1-one is sourced from PubChem (CID 171410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).