[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C21H24FN3O — CID 46998185

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O/c22-19-7-3-4-16(12-19)15-24-8-10-25(11-9-24)21(26)20-13-17-5-1-2-6-18(17)14-23-20/h1-7,12,20,23H,8-11,13-15H2/t20-/m1/s1
InChIKeyABDPQUKYNAICNN-HXUWFJFHSA-N
MW353.44 g/mol
LogP2.18
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 46998185) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID46998185
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O/c22-19-7-3-4-16(12-19)15-24-8-10-25(11-9-24)21(26)20-13-17-5-1-2-6-18(17)14-23-20/h1-7,12,20,23H,8-11,13-15H2/t20-/m1/s1
InChIKeyABDPQUKYNAICNN-HXUWFJFHSA-N
XLogP2.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 124695444
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 46998185) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@H]1Cc2ccccc2CN1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is ABDPQUKYNAICNN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-7-3-4-16(12-19)15-24-8-10-25(11-9-24)21(26)20-13-17-5-1-2-6-18(17)14-23-20/h1-7,12,20,23H,8-11,13-15H2/t20-/m1/s1.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 353.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 46998185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).