1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine

C23H21F2N3O — CID 122495205

IUPAC1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine
SMILESNC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1(F)F
InChIInChI=1S/C23H21F2N3O/c24-23(25)14-28(8-7-22(23)26)13-15-5-6-17-11-27-12-19(18(17)9-15)21-10-16-3-1-2-4-20(16)29-21/h1-6,9-12,22H,7-8,13-14,26H2
InChIKeyDXKQBFIDTKMGRL-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.82
Rot. Bonds3

About 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine

1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine (PubChem CID 122495205) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine
PubChem CID122495205
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine
SMILESNC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1(F)F
InChIInChI=1S/C23H21F2N3O/c24-23(25)14-28(8-7-22(23)26)13-15-5-6-17-11-27-12-19(18(17)9-15)21-10-16-3-1-2-4-20(16)29-21/h1-6,9-12,22H,7-8,13-14,26H2
InChIKeyDXKQBFIDTKMGRL-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
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)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine (CID 122495205) is 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine is NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1(F)F.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine?
The InChIKey is DXKQBFIDTKMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c24-23(25)14-28(8-7-22(23)26)13-15-5-6-17-11-27-12-19(18(17)9-15)21-10-16-3-1-2-4-20(16)29-21/h1-6,9-12,22H,7-8,13-14,26H2.
What are the key properties of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine has a molecular weight of 393.44 g/mol, XLogP of 4.82, 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)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine is sourced from PubChem (CID 122495205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).