[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride

C21H26Cl2FN3O — CID 154893496

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc2c(c1)CCNC2)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O.2ClH/c22-20-3-1-2-16(12-20)15-24-8-10-25(11-9-24)21(26)18-4-5-19-14-23-7-6-17(19)13-18;;/h1-5,12-13,23H,6-11,14-15H2;2*1H
InChIKeyCVLDPYVXZQJFFM-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.27
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride (PubChem CID 154893496) has the molecular formula C21H26Cl2FN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
PubChem CID154893496
Molecular FormulaC21H26Cl2FN3O
Molecular Weight426.36 g/mol
Exact Mass425.14
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc2c(c1)CCNC2)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O.2ClH/c22-20-3-1-2-16(12-20)15-24-8-10-25(11-9-24)21(26)18-4-5-19-14-23-7-6-17(19)13-18;;/h1-5,12-13,23H,6-11,14-15H2;2*1H
InChIKeyCVLDPYVXZQJFFM-UHFFFAOYSA-N
XLogP3.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone
CID 95876601
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
1-(4-fluorophenyl)-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 91955061
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride (CID 154893496) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1ccc2c(c1)CCNC2)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride?
The InChIKey is CVLDPYVXZQJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O.2ClH/c22-20-3-1-2-16(12-20)15-24-8-10-25(11-9-24)21(26)18-4-5-19-14-23-7-6-17(19)13-18;;/h1-5,12-13,23H,6-11,14-15H2;2*1H.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride has a molecular weight of 426.36 g/mol, XLogP of 3.27, 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]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride is sourced from PubChem (CID 154893496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).