4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine

C46H34FN5O3 — CID 162136739

IUPAC4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine
SMILESFc1ccc2cncc(-c3cc4ccccc4o3)c2c1.NCc1ccncc1.c1ccc2oc(-c3cncc4ccc(OCc5ccncc5)cc34)cc2c1
InChIInChI=1S/C23H16N2O2.C17H10FNO.C6H8N2/c1-2-4-22-17(3-1)11-23(27-22)21-14-25-13-18-5-6-19(12-20(18)21)26-15-16-7-9-24-10-8-16;18-13-6-5-12-9-19-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)20-17;7-5-6-1-3-8-4-2-6/h1-14H,15H2;1-10H;1-4H,5,7H2
InChIKeyZJJUXLGIWNCTMI-UHFFFAOYSA-N
MW723.81 g/mol
LogP10.95
Rot. Bonds6

About 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine

4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine (PubChem CID 162136739) has the molecular formula C46H34FN5O3 and a molecular weight of 723.81 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine
PubChem CID162136739
Molecular FormulaC46H34FN5O3
Molecular Weight723.81 g/mol
Exact Mass723.26
IUPAC Name4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine
SMILESFc1ccc2cncc(-c3cc4ccccc4o3)c2c1.NCc1ccncc1.c1ccc2oc(-c3cncc4ccc(OCc5ccncc5)cc34)cc2c1
InChIInChI=1S/C23H16N2O2.C17H10FNO.C6H8N2/c1-2-4-22-17(3-1)11-23(27-22)21-14-25-13-18-5-6-19(12-20(18)21)26-15-16-7-9-24-10-8-16;18-13-6-5-12-9-19-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)20-17;7-5-6-1-3-8-4-2-6/h1-14H,15H2;1-10H;1-4H,5,7H2
InChIKeyZJJUXLGIWNCTMI-UHFFFAOYSA-N
XLogP10.95
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.81
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-benzofuran-2-yl)isoquinolin-6-yl] (S)-trifluoromethanesulfinate
CID 122495177
4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
CID 122457666
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-1,8-naphthyridin-4-amine
CID 122457792
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
2-[[2-(1-benzofuran-2-yl)-4-fluorophenyl]methyl]pyrimidine
CID 54374256
[4-(1-benzofuran-2-yl)-7-methoxyisoquinolin-6-yl]methanol
CID 122457435
N-[5-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]-2-pyridinyl]acetamide
CID 122457544
4-amino-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1-carboxamide
CID 122495279
7-fluoro-1-phenylmethoxynaphthalene
CID 154464455
4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-1-amine
CID 142739735
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
2-[2,4-bis(phenylmethoxy)phenyl]-6-methoxy-1-benzofuran
CID 141293707

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine?
The IUPAC name of 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine (CID 162136739) is 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine is Fc1ccc2cncc(-c3cc4ccccc4o3)c2c1.NCc1ccncc1.c1ccc2oc(-c3cncc4ccc(OCc5ccncc5)cc34)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine?
The InChIKey is ZJJUXLGIWNCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2.C17H10FNO.C6H8N2/c1-2-4-22-17(3-1)11-23(27-22)21-14-25-13-18-5-6-19(12-20(18)21)26-15-16-7-9-24-10-8-16;18-13-6-5-12-9-19-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)20-17;7-5-6-1-3-8-4-2-6/h1-14H,15H2;1-10H;1-4H,5,7H2.
What are the key properties of 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine?
4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine has a molecular weight of 723.81 g/mol, XLogP of 10.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-6-fluoroisoquinoline;4-(1-benzofuran-2-yl)-6-(pyridin-4-ylmethoxy)isoquinoline;pyridin-4-ylmethanamine is sourced from PubChem (CID 162136739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).