7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one

C24H23FN6O2 — CID 178177682

IUPAC7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(C56CC(C5)C6)c(=O)c4c3F)c3c(N)ncnn23)C1
InChIInChI=1S/C24H23FN6O2/c1-23(33)9-14(10-23)21-29-18(19-20(26)27-11-28-31(19)21)15-3-2-13-4-5-30(22(32)16(13)17(15)25)24-6-12(7-24)8-24/h2-5,11-12,14,33H,6-10H2,1H3,(H2,26,27,28)
InChIKeyOLBIPVYYVNJBMH-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.96
Rot. Bonds3

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

7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one (PubChem CID 178177682) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one
PubChem CID178177682
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(C56CC(C5)C6)c(=O)c4c3F)c3c(N)ncnn23)C1
InChIInChI=1S/C24H23FN6O2/c1-23(33)9-14(10-23)21-29-18(19-20(26)27-11-28-31(19)21)15-3-2-13-4-5-30(22(32)16(13)17(15)25)24-6-12(7-24)8-24/h2-5,11-12,14,33H,6-10H2,1H3,(H2,26,27,28)
InChIKeyOLBIPVYYVNJBMH-UHFFFAOYSA-N
XLogP2.96
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[4-amino-5-(2-methoxy-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
CID 69017746
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
7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one
CID 178177088
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177680
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-cuban-1-ylisoquinolin-1-one
CID 178177177
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one
CID 178177505
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-4-methoxy-2-phenylisoquinolin-1-one
CID 178177100
5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11699297
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177322
7-cyclohexyl-5-(2-fluoro-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 156857303
7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
CID 178177000
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one
CID 178177094

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one?
The IUPAC name of 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one (CID 178177682) is 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one?
The canonical SMILES for 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one is CC1(O)CC(c2nc(-c3ccc4ccn(C56CC(C5)C6)c(=O)c4c3F)c3c(N)ncnn23)C1.
What is the InChIKey of 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one?
The InChIKey is OLBIPVYYVNJBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-23(33)9-14(10-23)21-29-18(19-20(26)27-11-28-31(19)21)15-3-2-13-4-5-30(22(32)16(13)17(15)25)24-6-12(7-24)8-24/h2-5,11-12,14,33H,6-10H2,1H3,(H2,26,27,28).
What are the key properties of 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one?
7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one has a molecular weight of 446.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 178177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).