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

C27H26FNO4 — CID 11259407

IUPAC2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(F)c4)cc13)CC2
InChIInChI=1S/C27H26FNO4/c1-30-23-8-7-19(22-14-24(33-27(22)23)18-5-4-6-21(28)11-18)15-29-10-9-17-12-25(31-2)26(32-3)13-20(17)16-29/h4-8,11-14H,9-10,15-16H2,1-3H3
InChIKeyDWQCDOMWXOBJOF-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.82
Rot. Bonds6

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

2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11259407) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11259407
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(F)c4)cc13)CC2
InChIInChI=1S/C27H26FNO4/c1-30-23-8-7-19(22-14-24(33-27(22)23)18-5-4-6-21(28)11-18)15-29-10-9-17-12-25(31-2)26(32-3)13-20(17)16-29/h4-8,11-14H,9-10,15-16H2,1-3H3
InChIKeyDWQCDOMWXOBJOF-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

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

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Related Compounds

6,7-dimethoxy-2-[(7-methoxy-2-phenyl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 16725934
6,7-dimethoxy-2-[(2-phenyl-7-propoxy-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 11396957
6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11477503
6,7-dimethoxy-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3710877
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 87947047
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
CID 8760387
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1376491
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11259407) is 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(F)c4)cc13)CC2.
What is the InChIKey of 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is DWQCDOMWXOBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-30-23-8-7-19(22-14-24(33-27(22)23)18-5-4-6-21(28)11-18)15-29-10-9-17-12-25(31-2)26(32-3)13-20(17)16-29/h4-8,11-14H,9-10,15-16H2,1-3H3.
What are the key properties of 2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[2-(3-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-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11259407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).