7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

C26H28FN3O2 — CID 163200361

IUPAC7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3)c(F)cc2c1=O
InChIInChI=1S/C26H28FN3O2/c1-15(2)20-13-30(23-10-8-7-9-16(23)3)24(31)18-12-21(27)19(11-17(18)20)22-14-29(6)25(28-22)26(4,5)32/h7-15,32H,1-6H3
InChIKeyGWMXFXJODPDSNG-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.19
Rot. Bonds4

About 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200361) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID163200361
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3)c(F)cc2c1=O
InChIInChI=1S/C26H28FN3O2/c1-15(2)20-13-30(23-10-8-7-9-16(23)3)24(31)18-12-21(27)19(11-17(18)20)22-14-29(6)25(28-22)26(4,5)32/h7-15,32H,1-6H3
InChIKeyGWMXFXJODPDSNG-UHFFFAOYSA-N
XLogP5.19
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 163200361) is 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is GWMXFXJODPDSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-15(2)20-13-30(23-10-8-7-9-16(23)3)24(31)18-12-21(27)19(11-17(18)20)22-14-29(6)25(28-22)26(4,5)32/h7-15,32H,1-6H3.
What are the key properties of 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 433.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).