1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine

C23H21F2N3O — CID 122495203

IUPAC1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3c(F)c2F)CC1
InChIInChI=1S/C23H21F2N3O/c24-22-15(13-28-7-5-16(26)6-8-28)9-17-18(11-27-12-19(17)23(22)25)21-10-14-3-1-2-4-20(14)29-21/h1-4,9-12,16H,5-8,13,26H2
InChIKeyFCILSGMWIKNKLJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.85
Rot. Bonds3

About 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine

1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine (PubChem CID 122495203) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine
PubChem CID122495203
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3c(F)c2F)CC1
InChIInChI=1S/C23H21F2N3O/c24-22-15(13-28-7-5-16(26)6-8-28)9-17-18(11-27-12-19(17)23(22)25)21-10-14-3-1-2-4-20(14)29-21/h1-4,9-12,16H,5-8,13,26H2
InChIKeyFCILSGMWIKNKLJ-UHFFFAOYSA-N
XLogP4.85
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.85
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)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine (CID 122495203) is 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine is NC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3c(F)c2F)CC1.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
The InChIKey is FCILSGMWIKNKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c24-22-15(13-28-7-5-16(26)6-8-28)9-17-18(11-27-12-19(17)23(22)25)21-10-14-3-1-2-4-20(14)29-21/h1-4,9-12,16H,5-8,13,26H2.
What are the key properties of 1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine has a molecular weight of 393.44 g/mol, XLogP of 4.85, 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)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 122495203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).