6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one

C20H15F2NO2 — CID 135152901

IUPAC6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one
SMILESCC1(C)N=C(c2ccc3occc(=O)c3c2)c2ccccc2C1(F)F
InChIInChI=1S/C20H15F2NO2/c1-19(2)20(21,22)15-6-4-3-5-13(15)18(23-19)12-7-8-17-14(11-12)16(24)9-10-25-17/h3-11H,1-2H3
InChIKeyXMACHCPENCZIKL-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.51
Rot. Bonds1

About 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one

6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one (PubChem CID 135152901) has the molecular formula C20H15F2NO2 and a molecular weight of 339.34 g/mol. Its IUPAC name is 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one.

Molecular Properties

Compound Name6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one
PubChem CID135152901
Molecular FormulaC20H15F2NO2
Molecular Weight339.34 g/mol
Exact Mass339.11
IUPAC Name6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one
SMILESCC1(C)N=C(c2ccc3occc(=O)c3c2)c2ccccc2C1(F)F
InChIInChI=1S/C20H15F2NO2/c1-19(2)20(21,22)15-6-4-3-5-13(15)18(23-19)12-7-8-17-14(11-12)16(24)9-10-25-17/h3-11H,1-2H3
InChIKeyXMACHCPENCZIKL-UHFFFAOYSA-N
XLogP4.51
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one
CID 135153075
4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
CID 135152725
chromen-4-one;ethane
CID 91315086
6-chlorochromen-4-one;ethane
CID 174636561
4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
CID 138687855
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4,4-difluoro-3,3-dimethylisoquinoline
CID 135240101
4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
CID 151180973
imino-methyl-oxo-[6-(3,3,4,4-tetramethylisoquinolin-1-yl)quinolin-4-yl]-λ6-sulfane
CID 135153648
azane;chromen-4-one
CID 175189895
7-phenylchromen-4-one
CID 57034493
chromen-4-one;fluorobenzene
CID 174960592
2-(3,3,4,4-tetramethylisoquinolin-1-yl)-1H-quinolin-4-one
CID 135152679

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one?
The IUPAC name of 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one (CID 135152901) is 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one.
What is the SMILES notation for 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one?
The canonical SMILES for 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one is CC1(C)N=C(c2ccc3occc(=O)c3c2)c2ccccc2C1(F)F.
What is the InChIKey of 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one?
The InChIKey is XMACHCPENCZIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO2/c1-19(2)20(21,22)15-6-4-3-5-13(15)18(23-19)12-7-8-17-14(11-12)16(24)9-10-25-17/h3-11H,1-2H3.
What are the key properties of 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one?
6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one has a molecular weight of 339.34 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one is sourced from PubChem (CID 135152901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).