1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline

C23H21BrFN — CID 22960528

IUPAC1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(Br)cc1
InChIInChI=1S/C23H21BrFN/c1-16-2-11-22-18(14-16)12-13-26(21-9-7-20(25)8-10-21)23(22)15-17-3-5-19(24)6-4-17/h2-11,14,23H,12-13,15H2,1H3
InChIKeyPZRXEPYNJQBSLK-UHFFFAOYSA-N
MW410.33 g/mol
LogP6.24
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline

1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 22960528) has the molecular formula C23H21BrFN and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID22960528
Molecular FormulaC23H21BrFN
Molecular Weight410.33 g/mol
Exact Mass409.08
IUPAC Name1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(Br)cc1
InChIInChI=1S/C23H21BrFN/c1-16-2-11-22-18(14-16)12-13-26(21-9-7-20(25)8-10-21)23(22)15-17-3-5-19(24)6-4-17/h2-11,14,23H,12-13,15H2,1H3
InChIKeyPZRXEPYNJQBSLK-UHFFFAOYSA-N
XLogP6.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline (CID 22960528) is 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PZRXEPYNJQBSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN/c1-16-2-11-22-18(14-16)12-13-26(21-9-7-20(25)8-10-21)23(22)15-17-3-5-19(24)6-4-17/h2-11,14,23H,12-13,15H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline?
1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 410.33 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-6-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22960528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).