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

C23H22FN3O — CID 122495315

IUPAC(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine
SMILESN[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1F
InChIInChI=1S/C23H22FN3O/c24-20-14-27(8-7-21(20)25)13-15-5-6-17-11-26-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21H,7-8,13-14,25H2/t20-,21+/m0/s1
InChIKeyOOLZWCGGHQZBAA-LEWJYISDSA-N
MW375.45 g/mol
LogP4.52
Rot. Bonds3

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

(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine (PubChem CID 122495315) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine
PubChem CID122495315
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine
SMILESN[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1F
InChIInChI=1S/C23H22FN3O/c24-20-14-27(8-7-21(20)25)13-15-5-6-17-11-26-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21H,7-8,13-14,25H2/t20-,21+/m0/s1
InChIKeyOOLZWCGGHQZBAA-LEWJYISDSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine?
The IUPAC name of (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine (CID 122495315) is (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine?
The canonical SMILES for (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine is N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1F.
What is the InChIKey of (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine?
The InChIKey is OOLZWCGGHQZBAA-LEWJYISDSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-20-14-27(8-7-21(20)25)13-15-5-6-17-11-26-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21H,7-8,13-14,25H2/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine?
(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine is sourced from PubChem (CID 122495315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).