2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol

C28H26FN3O — CID 118184749

IUPAC2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCn1cncc1/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O/c1-28(22-6-3-20(4-7-22)5-10-25-18-30-19-31(25)2)27-14-13-26(33)17-21(27)15-16-32(28)24-11-8-23(29)9-12-24/h3-14,17-19,33H,15-16H2,1-2H3/b10-5+
InChIKeyGHMAAMUCRPDVSB-BJMVGYQFSA-N
MW439.53 g/mol
LogP5.76
Rot. Bonds4

About 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol

2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 118184749) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID118184749
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCn1cncc1/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O/c1-28(22-6-3-20(4-7-22)5-10-25-18-30-19-31(25)2)27-14-13-26(33)17-21(27)15-16-32(28)24-11-8-23(29)9-12-24/h3-14,17-19,33H,15-16H2,1-2H3/b10-5+
InChIKeyGHMAAMUCRPDVSB-BJMVGYQFSA-N
XLogP5.76
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol (CID 118184749) is 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol is Cn1cncc1/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is GHMAAMUCRPDVSB-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-28(22-6-3-20(4-7-22)5-10-25-18-30-19-31(25)2)27-14-13-26(33)17-21(27)15-16-32(28)24-11-8-23(29)9-12-24/h3-14,17-19,33H,15-16H2,1-2H3/b10-5+.
What are the key properties of 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol?
2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 439.53 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-methyl-1-[4-[(E)-2-(3-methylimidazol-4-yl)ethenyl]phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 118184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).