1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride

C21H20ClFN4O — CID 70874272

IUPAC1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H19FN4O.ClH/c22-16-7-5-15(6-8-16)14-26-19-4-2-1-3-17(19)20(18(13-23)21(26)27)25-11-9-24-10-12-25;/h1-8,24H,9-12,14H2;1H
InChIKeyCBKIEFVVEYLZAJ-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.89
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride

1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride (PubChem CID 70874272) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride
PubChem CID70874272
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H19FN4O.ClH/c22-16-7-5-15(6-8-16)14-26-19-4-2-1-3-17(19)20(18(13-23)21(26)27)25-11-9-24-10-12-25;/h1-8,24H,9-12,14H2;1H
InChIKeyCBKIEFVVEYLZAJ-UHFFFAOYSA-N
XLogP2.89
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride (CID 70874272) is 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride is Cl.N#Cc1c(N2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride?
The InChIKey is CBKIEFVVEYLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O.ClH/c22-16-7-5-15(6-8-16)14-26-19-4-2-1-3-17(19)20(18(13-23)21(26)27)25-11-9-24-10-12-25;/h1-8,24H,9-12,14H2;1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride?
1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 70874272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).