2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline

C26H24FN5O — CID 118166593

IUPAC2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nn[nH]n2)cc1
InChIInChI=1S/C26H24FN5O/c1-26(20-6-3-18(4-7-20)5-14-25-28-30-31-29-25)24-13-12-23(33-2)17-19(24)15-16-32(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16H2,1-2H3,(H,28,29,30,31)/b14-5+
InChIKeyJDFKFDAEJIYNPY-LHHJGKSTSA-N
MW441.51 g/mol
LogP4.84
Rot. Bonds5

About 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline

2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline (PubChem CID 118166593) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
PubChem CID118166593
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nn[nH]n2)cc1
InChIInChI=1S/C26H24FN5O/c1-26(20-6-3-18(4-7-20)5-14-25-28-30-31-29-25)24-13-12-23(33-2)17-19(24)15-16-32(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16H2,1-2H3,(H,28,29,30,31)/b14-5+
InChIKeyJDFKFDAEJIYNPY-LHHJGKSTSA-N
XLogP4.84
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline (CID 118166593) is 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nn[nH]n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The InChIKey is JDFKFDAEJIYNPY-LHHJGKSTSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-26(20-6-3-18(4-7-20)5-14-25-28-30-31-29-25)24-13-12-23(33-2)17-19(24)15-16-32(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16H2,1-2H3,(H,28,29,30,31)/b14-5+.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline has a molecular weight of 441.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 118166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).