1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine

C23H22FN3O — CID 122495201

IUPAC1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc(F)c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C23H22FN3O/c24-21-10-15(14-27-7-5-17(25)6-8-27)9-18-19(21)12-26-13-20(18)23-11-16-3-1-2-4-22(16)28-23/h1-4,9-13,17H,5-8,14,25H2
InChIKeyYEBXRLPYELQINW-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.71
Rot. Bonds3

About 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine

1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine (PubChem CID 122495201) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine
PubChem CID122495201
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc(F)c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C23H22FN3O/c24-21-10-15(14-27-7-5-17(25)6-8-27)9-18-19(21)12-26-13-20(18)23-11-16-3-1-2-4-22(16)28-23/h1-4,9-13,17H,5-8,14,25H2
InChIKeyYEBXRLPYELQINW-UHFFFAOYSA-N
XLogP4.71
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine (CID 122495201) is 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine is NC1CCN(Cc2cc(F)c3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The InChIKey is YEBXRLPYELQINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-21-10-15(14-27-7-5-17(25)6-8-27)9-18-19(21)12-26-13-20(18)23-11-16-3-1-2-4-22(16)28-23/h1-4,9-13,17H,5-8,14,25H2.
What are the key properties of 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-benzofuran-2-yl)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 122495201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).