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

C27H26FN5O — CID 118166847

IUPAC2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nnn(C)n2)cc1
InChIInChI=1S/C27H26FN5O/c1-27(21-7-4-19(5-8-21)6-15-26-29-31-32(2)30-26)25-14-13-24(34-3)18-20(25)16-17-33(27)23-11-9-22(28)10-12-23/h4-15,18H,16-17H2,1-3H3/b15-6+
InChIKeyNSRXCBRRPHWKCH-GIDUJCDVSA-N
MW455.54 g/mol
LogP4.85
Rot. Bonds5

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

2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline (PubChem CID 118166847) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
PubChem CID118166847
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nnn(C)n2)cc1
InChIInChI=1S/C27H26FN5O/c1-27(21-7-4-19(5-8-21)6-15-26-29-31-32(2)30-26)25-14-13-24(34-3)18-20(25)16-17-33(27)23-11-9-22(28)10-12-23/h4-15,18H,16-17H2,1-3H3/b15-6+
InChIKeyNSRXCBRRPHWKCH-GIDUJCDVSA-N
XLogP4.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline (CID 118166847) is 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/c2nnn(C)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
The InChIKey is NSRXCBRRPHWKCH-GIDUJCDVSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-27(21-7-4-19(5-8-21)6-15-26-29-31-32(2)30-26)25-14-13-24(34-3)18-20(25)16-17-33(27)23-11-9-22(28)10-12-23/h4-15,18H,16-17H2,1-3H3/b15-6+.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline has a molecular weight of 455.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 118166847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).