N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide

C17H20FN3O — CID 165433026

IUPACN-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide
SMILESCC(=O)NCC1(F)CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C17H20FN3O/c1-13(22)20-12-17(18)7-10-21(11-8-17)16-15-5-3-2-4-14(15)6-9-19-16/h2-6,9H,7-8,10-12H2,1H3,(H,20,22)
InChIKeyQOZAVWHZWUZIQE-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.68
Rot. Bonds3

About N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide

N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide (PubChem CID 165433026) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide
PubChem CID165433026
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC NameN-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide
SMILESCC(=O)NCC1(F)CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C17H20FN3O/c1-13(22)20-12-17(18)7-10-21(11-8-17)16-15-5-3-2-4-14(15)6-9-19-16/h2-6,9H,7-8,10-12H2,1H3,(H,20,22)
InChIKeyQOZAVWHZWUZIQE-UHFFFAOYSA-N
XLogP2.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-1-quinoxalin-2-ylpiperidin-4-yl)methyl]acetamide
CID 165432997
1-(1-isoquinolin-1-yl-3-methylpyrrolidin-3-yl)-N-methylmethanamine
CID 106321968
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
N-[[4-fluoro-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methyl]acetamide
CID 165431838
4-isoquinolin-1-ylthiomorpholine
CID 171328602
[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
CID 121415420
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95894706
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 140515620
propyl N-(1-isoquinolin-1-ylpiperidin-4-yl)carbamate
CID 174501315
N-[[4-fluoro-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 165432135

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide (CID 165433026) is N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide is CC(=O)NCC1(F)CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide?
The InChIKey is QOZAVWHZWUZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-13(22)20-12-17(18)7-10-21(11-8-17)16-15-5-3-2-4-14(15)6-9-19-16/h2-6,9H,7-8,10-12H2,1H3,(H,20,22).
What are the key properties of N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide?
N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide has a molecular weight of 301.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide is sourced from PubChem (CID 165433026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).