1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one

C26H29FN2O3 — CID 70839612

IUPAC1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one
SMILESCCCCOc1c(C)c(COc2cccc(N3CCCCC3=O)c2)nc2ccc(F)cc12
InChIInChI=1S/C26H29FN2O3/c1-3-4-14-31-26-18(2)24(28-23-12-11-19(27)15-22(23)26)17-32-21-9-7-8-20(16-21)29-13-6-5-10-25(29)30/h7-9,11-12,15-16H,3-6,10,13-14,17H2,1-2H3
InChIKeyQXYUEPRESGETAS-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.96
Rot. Bonds8

About 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one

1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one (PubChem CID 70839612) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one
PubChem CID70839612
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one
SMILESCCCCOc1c(C)c(COc2cccc(N3CCCCC3=O)c2)nc2ccc(F)cc12
InChIInChI=1S/C26H29FN2O3/c1-3-4-14-31-26-18(2)24(28-23-12-11-19(27)15-22(23)26)17-32-21-9-7-8-20(16-21)29-13-6-5-10-25(29)30/h7-9,11-12,15-16H,3-6,10,13-14,17H2,1-2H3
InChIKeyQXYUEPRESGETAS-UHFFFAOYSA-N
XLogP5.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one?
The IUPAC name of 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one (CID 70839612) is 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one?
The canonical SMILES for 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one is CCCCOc1c(C)c(COc2cccc(N3CCCCC3=O)c2)nc2ccc(F)cc12.
What is the InChIKey of 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one?
The InChIKey is QXYUEPRESGETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-4-14-31-26-18(2)24(28-23-12-11-19(27)15-22(23)26)17-32-21-9-7-8-20(16-21)29-13-6-5-10-25(29)30/h7-9,11-12,15-16H,3-6,10,13-14,17H2,1-2H3.
What are the key properties of 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one?
1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one has a molecular weight of 436.53 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-2-one is sourced from PubChem (CID 70839612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).