6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline

C24H24FNO — CID 167258518

IUPAC6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2c(F)c(C)cc(-c3nccc4cc(CC(C)(C)C)ccc34)c2o1
InChIInChI=1S/C24H24FNO/c1-14-10-20(23-19(21(14)25)11-15(2)27-23)22-18-7-6-16(13-24(3,4)5)12-17(18)8-9-26-22/h6-12H,13H2,1-5H3
InChIKeyQRBRPAIIYNHMBT-UHFFFAOYSA-N
MW361.46 g/mol
LogP6.99
Rot. Bonds2

About 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline

6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline (PubChem CID 167258518) has the molecular formula C24H24FNO and a molecular weight of 361.46 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
PubChem CID167258518
Molecular FormulaC24H24FNO
Molecular Weight361.46 g/mol
Exact Mass361.18
IUPAC Name6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2c(F)c(C)cc(-c3nccc4cc(CC(C)(C)C)ccc34)c2o1
InChIInChI=1S/C24H24FNO/c1-14-10-20(23-19(21(14)25)11-15(2)27-23)22-18-7-6-16(13-24(3,4)5)12-17(18)8-9-26-22/h6-12H,13H2,1-5H3
InChIKeyQRBRPAIIYNHMBT-UHFFFAOYSA-N
XLogP6.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The IUPAC name of 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline (CID 167258518) is 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The canonical SMILES for 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline is Cc1cc2c(F)c(C)cc(-c3nccc4cc(CC(C)(C)C)ccc34)c2o1.
What is the InChIKey of 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The InChIKey is QRBRPAIIYNHMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO/c1-14-10-20(23-19(21(14)25)11-15(2)27-23)22-18-7-6-16(13-24(3,4)5)12-17(18)8-9-26-22/h6-12H,13H2,1-5H3.
What are the key properties of 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline has a molecular weight of 361.46 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline is sourced from PubChem (CID 167258518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).