1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one

C20H22FNO — CID 163552936

IUPAC1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
SMILESC#CCC(C)(CC(C)C)C(=O)Cc1cnc2c(F)cccc2c1
InChIInChI=1S/C20H22FNO/c1-5-9-20(4,12-14(2)3)18(23)11-15-10-16-7-6-8-17(21)19(16)22-13-15/h1,6-8,10,13-14H,9,11-12H2,2-4H3
InChIKeyFKOSATKPDHGYBF-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.56
Rot. Bonds6

About 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one

1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one (PubChem CID 163552936) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one.

Molecular Properties

Compound Name1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
PubChem CID163552936
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
SMILESC#CCC(C)(CC(C)C)C(=O)Cc1cnc2c(F)cccc2c1
InChIInChI=1S/C20H22FNO/c1-5-9-20(4,12-14(2)3)18(23)11-15-10-16-7-6-8-17(21)19(16)22-13-15/h1,6-8,10,13-14H,9,11-12H2,2-4H3
InChIKeyFKOSATKPDHGYBF-UHFFFAOYSA-N
XLogP4.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The IUPAC name of 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one (CID 163552936) is 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one.
What is the SMILES notation for 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The canonical SMILES for 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one is C#CCC(C)(CC(C)C)C(=O)Cc1cnc2c(F)cccc2c1.
What is the InChIKey of 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The InChIKey is FKOSATKPDHGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-5-9-20(4,12-14(2)3)18(23)11-15-10-16-7-6-8-17(21)19(16)22-13-15/h1,6-8,10,13-14H,9,11-12H2,2-4H3.
What are the key properties of 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one has a molecular weight of 311.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one is sourced from PubChem (CID 163552936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).