1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one

C23H25FN4O2 — CID 166003367

IUPAC1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
SMILESCOc1cnc2cccc(CCCC(=O)N3CCN(c4ccncc4F)CC3)c2c1
InChIInChI=1S/C23H25FN4O2/c1-30-18-14-19-17(4-2-6-21(19)26-15-18)5-3-7-23(29)28-12-10-27(11-13-28)22-8-9-25-16-20(22)24/h2,4,6,8-9,14-16H,3,5,7,10-13H2,1H3
InChIKeyRHPDSLJXJLZNQH-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one

1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one (PubChem CID 166003367) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
PubChem CID166003367
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
SMILESCOc1cnc2cccc(CCCC(=O)N3CCN(c4ccncc4F)CC3)c2c1
InChIInChI=1S/C23H25FN4O2/c1-30-18-14-19-17(4-2-6-21(19)26-15-18)5-3-7-23(29)28-12-10-27(11-13-28)22-8-9-25-16-20(22)24/h2,4,6,8-9,14-16H,3,5,7,10-13H2,1H3
InChIKeyRHPDSLJXJLZNQH-UHFFFAOYSA-N
XLogP3.45
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The IUPAC name of 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one (CID 166003367) is 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The canonical SMILES for 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one is COc1cnc2cccc(CCCC(=O)N3CCN(c4ccncc4F)CC3)c2c1.
What is the InChIKey of 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
The InChIKey is RHPDSLJXJLZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-30-18-14-19-17(4-2-6-21(19)26-15-18)5-3-7-23(29)28-12-10-27(11-13-28)22-8-9-25-16-20(22)24/h2,4,6,8-9,14-16H,3,5,7,10-13H2,1H3.
What are the key properties of 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one?
1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one has a molecular weight of 408.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one is sourced from PubChem (CID 166003367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).