(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one

C27H29FN2O3 — CID 54141182

IUPAC(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@@H](CCc2c(N3CCCCC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C27H29FN2O3/c28-19-10-8-18(9-11-19)26-22-6-2-3-7-24(22)29-27(30-14-4-1-5-15-30)23(26)13-12-21-16-20(31)17-25(32)33-21/h2-3,6-11,20-21,31H,1,4-5,12-17H2/t20-,21+/m0/s1
InChIKeyOBFHXUYMDGRJEM-LEWJYISDSA-N
MW448.54 g/mol
LogP5.03
Rot. Bonds5

About (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 54141182) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID54141182
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@@H](CCc2c(N3CCCCC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C27H29FN2O3/c28-19-10-8-18(9-11-19)26-22-6-2-3-7-24(22)29-27(30-14-4-1-5-15-30)23(26)13-12-21-16-20(31)17-25(32)33-21/h2-3,6-11,20-21,31H,1,4-5,12-17H2/t20-,21+/m0/s1
InChIKeyOBFHXUYMDGRJEM-LEWJYISDSA-N
XLogP5.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one (CID 54141182) is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@@H](O)C[C@@H](CCc2c(N3CCCCC3)nc3ccccc3c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is OBFHXUYMDGRJEM-LEWJYISDSA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-19-10-8-18(9-11-19)26-22-6-2-3-7-24(22)29-27(30-14-4-1-5-15-30)23(26)13-12-21-16-20(31)17-25(32)33-21/h2-3,6-11,20-21,31H,1,4-5,12-17H2/t20-,21+/m0/s1.
What are the key properties of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 448.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2-piperidin-1-ylquinolin-3-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).