2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C27H26FNO4 — CID 11247851

IUPAC2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(F)cc4)cc13)CC2
InChIInChI=1S/C27H26FNO4/c1-30-23-9-6-19(22-14-24(33-27(22)23)17-4-7-21(28)8-5-17)15-29-11-10-18-12-25(31-2)26(32-3)13-20(18)16-29/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyAEQWQMFTPTZZCH-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.82
Rot. Bonds6

About 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11247851) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11247851
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(F)cc4)cc13)CC2
InChIInChI=1S/C27H26FNO4/c1-30-23-9-6-19(22-14-24(33-27(22)23)17-4-7-21(28)8-5-17)15-29-11-10-18-12-25(31-2)26(32-3)13-20(18)16-29/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyAEQWQMFTPTZZCH-UHFFFAOYSA-N
XLogP5.82
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11247851) is 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(F)cc4)cc13)CC2.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is AEQWQMFTPTZZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-30-23-9-6-19(22-14-24(33-27(22)23)17-4-7-21(28)8-5-17)15-29-11-10-18-12-25(31-2)26(32-3)13-20(18)16-29/h4-9,12-14H,10-11,15-16H2,1-3H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 447.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).