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

C25H26FN3O2 — CID 163200368

IUPAC7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)n3)c(F)cc2c1=O
InChIInChI=1S/C25H26FN3O2/c1-14(2)20-12-29(23-9-7-6-8-15(23)3)25(31)18-11-21(26)19(10-17(18)20)22-13-28(5)24(27-22)16(4)30/h6-14,16,30H,1-5H3/t16-/m1/s1
InChIKeyYHGMLYGXHNZUJJ-MRXNPFEDSA-N
MW419.50 g/mol
LogP5.02
Rot. Bonds4

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

7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200368) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID163200368
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)n3)c(F)cc2c1=O
InChIInChI=1S/C25H26FN3O2/c1-14(2)20-12-29(23-9-7-6-8-15(23)3)25(31)18-11-21(26)19(10-17(18)20)22-13-28(5)24(27-22)16(4)30/h6-14,16,30H,1-5H3/t16-/m1/s1
InChIKeyYHGMLYGXHNZUJJ-MRXNPFEDSA-N
XLogP5.02
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.02
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-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 163200368) is 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)n3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is YHGMLYGXHNZUJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-14(2)20-12-29(23-9-7-6-8-15(23)3)25(31)18-11-21(26)19(10-17(18)20)22-13-28(5)24(27-22)16(4)30/h6-14,16,30H,1-5H3/t16-/m1/s1.
What are the key properties of 7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
7-fluoro-6-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 419.50 g/mol, XLogP of 5.02, 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-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).