5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one

C18H23F2NO — CID 86575018

IUPAC5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one
SMILESCCCCCCCc1c(C)n(C)c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C18H23F2NO/c1-4-5-6-7-8-9-14-12(2)21(3)16-11-13(19)10-15(20)17(16)18(14)22/h10-11H,4-9H2,1-3H3
InChIKeyQAYPIKVRSQRGGH-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.64
Rot. Bonds6

About 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one

5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one (PubChem CID 86575018) has the molecular formula C18H23F2NO and a molecular weight of 307.38 g/mol. Its IUPAC name is 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one
PubChem CID86575018
Molecular FormulaC18H23F2NO
Molecular Weight307.38 g/mol
Exact Mass307.17
IUPAC Name5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one
SMILESCCCCCCCc1c(C)n(C)c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C18H23F2NO/c1-4-5-6-7-8-9-14-12(2)21(3)16-11-13(19)10-15(20)17(16)18(14)22/h10-11H,4-9H2,1-3H3
InChIKeyQAYPIKVRSQRGGH-UHFFFAOYSA-N
XLogP4.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one?
The IUPAC name of 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one (CID 86575018) is 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one.
What is the SMILES notation for 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one?
The canonical SMILES for 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one is CCCCCCCc1c(C)n(C)c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one?
The InChIKey is QAYPIKVRSQRGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO/c1-4-5-6-7-8-9-14-12(2)21(3)16-11-13(19)10-15(20)17(16)18(14)22/h10-11H,4-9H2,1-3H3.
What are the key properties of 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one?
5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one has a molecular weight of 307.38 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-heptyl-1,2-dimethylquinolin-4-one is sourced from PubChem (CID 86575018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).