2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone

C22H23FN4O — CID 117073179

IUPAC2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESCc1cncc2cccc(N3CCN(C(=O)C(N)c4ccc(F)cc4)CC3)c12
InChIInChI=1S/C22H23FN4O/c1-15-13-25-14-17-3-2-4-19(20(15)17)26-9-11-27(12-10-26)22(28)21(24)16-5-7-18(23)8-6-16/h2-8,13-14,21H,9-12,24H2,1H3
InChIKeyYJGWNZWZVMTCSR-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.03
Rot. Bonds3

About 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone

2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone (PubChem CID 117073179) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone
PubChem CID117073179
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESCc1cncc2cccc(N3CCN(C(=O)C(N)c4ccc(F)cc4)CC3)c12
InChIInChI=1S/C22H23FN4O/c1-15-13-25-14-17-3-2-4-19(20(15)17)26-9-11-27(12-10-26)22(28)21(24)16-5-7-18(23)8-6-16/h2-8,13-14,21H,9-12,24H2,1H3
InChIKeyYJGWNZWZVMTCSR-UHFFFAOYSA-N
XLogP3.03
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone (CID 117073179) is 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone is Cc1cncc2cccc(N3CCN(C(=O)C(N)c4ccc(F)cc4)CC3)c12.
What is the InChIKey of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone?
The InChIKey is YJGWNZWZVMTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-13-25-14-17-3-2-4-19(20(15)17)26-9-11-27(12-10-26)22(28)21(24)16-5-7-18(23)8-6-16/h2-8,13-14,21H,9-12,24H2,1H3.
What are the key properties of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone?
2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone has a molecular weight of 378.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 117073179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).