N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

C21H22FN3 — CID 21098440

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESFc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H22FN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2
InChIKeyOUNHBRYRKOJECL-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.45
Rot. Bonds4

About N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 21098440) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID21098440
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESFc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H22FN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2
InChIKeyOUNHBRYRKOJECL-UHFFFAOYSA-N
XLogP4.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 59799777
N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024836
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024880
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine
CID 53247433
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 21098440) is N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is Fc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is OUNHBRYRKOJECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine has a molecular weight of 335.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 21098440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).