[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol

C27H23F3N4O2 — CID 170180354

IUPAC[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
SMILESNc1nccn2c(C34CCC(CO)(CC3)OC4)nc(C3=C=C=C(C(F)(F)c4ccc(F)cc4)C=C3)c12
InChIInChI=1S/C27H23F3N4O2/c28-20-7-5-19(6-8-20)27(29,30)18-3-1-17(2-4-18)21-22-23(31)32-13-14-34(22)24(33-21)25-9-11-26(15-35,12-10-25)36-16-25/h1,3,5-8,13-14,35H,9-12,15-16H2,(H2,31,32)
InChIKeySFBGRNTZGWPSEG-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.45
Rot. Bonds5

About [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol

[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (PubChem CID 170180354) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.

Molecular Properties

Compound Name[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
PubChem CID170180354
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
SMILESNc1nccn2c(C34CCC(CO)(CC3)OC4)nc(C3=C=C=C(C(F)(F)c4ccc(F)cc4)C=C3)c12
InChIInChI=1S/C27H23F3N4O2/c28-20-7-5-19(6-8-20)27(29,30)18-3-1-17(2-4-18)21-22-23(31)32-13-14-34(22)24(33-21)25-9-11-26(15-35,12-10-25)36-16-25/h1,3,5-8,13-14,35H,9-12,15-16H2,(H2,31,32)
InChIKeySFBGRNTZGWPSEG-UHFFFAOYSA-N
XLogP4.45
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The IUPAC name of [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (CID 170180354) is [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.
What is the SMILES notation for [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The canonical SMILES for [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is Nc1nccn2c(C34CCC(CO)(CC3)OC4)nc(C3=C=C=C(C(F)(F)c4ccc(F)cc4)C=C3)c12.
What is the InChIKey of [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The InChIKey is SFBGRNTZGWPSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-20-7-5-19(6-8-20)27(29,30)18-3-1-17(2-4-18)21-22-23(31)32-13-14-34(22)24(33-21)25-9-11-26(15-35,12-10-25)36-16-25/h1,3,5-8,13-14,35H,9-12,15-16H2,(H2,31,32).
What are the key properties of [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
[4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol has a molecular weight of 492.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-[4-[difluoro-(4-fluorophenyl)methyl]cyclohexa-1,2,3,5-tetraen-1-yl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is sourced from PubChem (CID 170180354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).