7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one

C27H28FN5O3 — CID 178177149

IUPAC7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one
SMILESCCOc1cn(C23CC(C2)C3)c(=O)c2cc(-c3nc(C4CC(C)(O)C4)n4ccnc(N)c34)c(F)cc12
InChIInChI=1S/C27H28FN5O3/c1-3-36-20-13-33(27-8-14(9-27)10-27)25(34)17-6-18(19(28)7-16(17)20)21-22-23(29)30-4-5-32(22)24(31-21)15-11-26(2,35)12-15/h4-7,13-15,35H,3,8-12H2,1-2H3,(H2,29,30)
InChIKeyBAJVGDIAGOHGGW-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.97
Rot. Bonds5

About 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one

7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one (PubChem CID 178177149) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one
PubChem CID178177149
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one
SMILESCCOc1cn(C23CC(C2)C3)c(=O)c2cc(-c3nc(C4CC(C)(O)C4)n4ccnc(N)c34)c(F)cc12
InChIInChI=1S/C27H28FN5O3/c1-3-36-20-13-33(27-8-14(9-27)10-27)25(34)17-6-18(19(28)7-16(17)20)21-22-23(29)30-4-5-32(22)24(31-21)15-11-26(2,35)12-15/h4-7,13-15,35H,3,8-12H2,1-2H3,(H2,29,30)
InChIKeyBAJVGDIAGOHGGW-UHFFFAOYSA-N
XLogP3.97
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one?
The IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one (CID 178177149) is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one.
What is the SMILES notation for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one?
The canonical SMILES for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one is CCOc1cn(C23CC(C2)C3)c(=O)c2cc(-c3nc(C4CC(C)(O)C4)n4ccnc(N)c34)c(F)cc12.
What is the InChIKey of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one?
The InChIKey is BAJVGDIAGOHGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-3-36-20-13-33(27-8-14(9-27)10-27)25(34)17-6-18(19(28)7-16(17)20)21-22-23(29)30-4-5-32(22)24(31-21)15-11-26(2,35)12-15/h4-7,13-15,35H,3,8-12H2,1-2H3,(H2,29,30).
What are the key properties of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one?
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one has a molecular weight of 489.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one is sourced from PubChem (CID 178177149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).