1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

C24H27FN4O — CID 162646559

IUPAC1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1
InChIInChI=1S/C24H27FN4O/c1-17-14-20(25)15-27-24(17)28-12-13-29(18(2)16-28)23(30)10-4-7-19-6-3-9-22-21(19)8-5-11-26-22/h3,5-6,8-9,11,14-15,18H,4,7,10,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyOIZGGNJJLMUGKL-SFHVURJKSA-N
MW406.51 g/mol
LogP4.14
Rot. Bonds5

About 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (PubChem CID 162646559) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
PubChem CID162646559
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1
InChIInChI=1S/C24H27FN4O/c1-17-14-20(25)15-27-24(17)28-12-13-29(18(2)16-28)23(30)10-4-7-19-6-3-9-22-21(19)8-5-11-26-22/h3,5-6,8-9,11,14-15,18H,4,7,10,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyOIZGGNJJLMUGKL-SFHVURJKSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (CID 162646559) is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The InChIKey is OIZGGNJJLMUGKL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-17-14-20(25)15-27-24(17)28-12-13-29(18(2)16-28)23(30)10-4-7-19-6-3-9-22-21(19)8-5-11-26-22/h3,5-6,8-9,11,14-15,18H,4,7,10,12-13,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one has a molecular weight of 406.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is sourced from PubChem (CID 162646559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).