2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one

C24H28FNO3 — CID 20687136

IUPAC2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one
SMILESCOOCc1c(C2CCCC2)nc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H28FNO3/c1-24(2)12-19-22(20(27)13-24)21(15-8-10-17(25)11-9-15)18(14-29-28-3)23(26-19)16-6-4-5-7-16/h8-11,16H,4-7,12-14H2,1-3H3
InChIKeyVJWFYZOXVSBULC-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.78
Rot. Bonds5

About 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one

2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one (PubChem CID 20687136) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one
PubChem CID20687136
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one
SMILESCOOCc1c(C2CCCC2)nc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H28FNO3/c1-24(2)12-19-22(20(27)13-24)21(15-8-10-17(25)11-9-15)18(14-29-28-3)23(26-19)16-6-4-5-7-16/h8-11,16H,4-7,12-14H2,1-3H3
InChIKeyVJWFYZOXVSBULC-UHFFFAOYSA-N
XLogP5.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one (CID 20687136) is 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one is COOCc1c(C2CCCC2)nc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one?
The InChIKey is VJWFYZOXVSBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-24(2)12-19-22(20(27)13-24)21(15-8-10-17(25)11-9-15)18(14-29-28-3)23(26-19)16-6-4-5-7-16/h8-11,16H,4-7,12-14H2,1-3H3.
What are the key properties of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one?
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one has a molecular weight of 397.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-(methylperoxymethyl)-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 20687136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).