1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one

C24H26FN3O2 — CID 167537835

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
SMILESCOc1cnc2cccc(CCCC(=O)N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H26FN3O2/c1-30-19-16-20-18(6-4-9-22(20)26-17-19)7-5-11-24(29)28-14-12-27(13-15-28)23-10-3-2-8-21(23)25/h2-4,6,8-10,16-17H,5,7,11-15H2,1H3
InChIKeyJAVXNADTHVWUDW-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one (PubChem CID 167537835) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
PubChem CID167537835
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
SMILESCOc1cnc2cccc(CCCC(=O)N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H26FN3O2/c1-30-19-16-20-18(6-4-9-22(20)26-17-19)7-5-11-24(29)28-14-12-27(13-15-28)23-10-3-2-8-21(23)25/h2-4,6,8-10,16-17H,5,7,11-15H2,1H3
InChIKeyJAVXNADTHVWUDW-UHFFFAOYSA-N
XLogP4.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one (CID 167537835) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one is COc1cnc2cccc(CCCC(=O)N3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The InChIKey is JAVXNADTHVWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-30-19-16-20-18(6-4-9-22(20)26-17-19)7-5-11-24(29)28-14-12-27(13-15-28)23-10-3-2-8-21(23)25/h2-4,6,8-10,16-17H,5,7,11-15H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one has a molecular weight of 407.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one is sourced from PubChem (CID 167537835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).