4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline

C21H18F2N2O2S — CID 135152725

IUPAC4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
SMILESCC1(C)N=C(c2ccc3nccc(S(C)(=O)=O)c3c2)c2ccccc2C1(F)F
InChIInChI=1S/C21H18F2N2O2S/c1-20(2)21(22,23)16-7-5-4-6-14(16)19(25-20)13-8-9-17-15(12-13)18(10-11-24-17)28(3,26)27/h4-12H,1-3H3
InChIKeyBRURSRGXPOISSF-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.36
Rot. Bonds2

About 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline

4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline (PubChem CID 135152725) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline.

Molecular Properties

Compound Name4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
PubChem CID135152725
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
SMILESCC1(C)N=C(c2ccc3nccc(S(C)(=O)=O)c3c2)c2ccccc2C1(F)F
InChIInChI=1S/C21H18F2N2O2S/c1-20(2)21(22,23)16-7-5-4-6-14(16)19(25-20)13-8-9-17-15(12-13)18(10-11-24-17)28(3,26)27/h4-12H,1-3H3
InChIKeyBRURSRGXPOISSF-UHFFFAOYSA-N
XLogP4.36
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline?
The IUPAC name of 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline (CID 135152725) is 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline.
What is the SMILES notation for 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline?
The canonical SMILES for 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline is CC1(C)N=C(c2ccc3nccc(S(C)(=O)=O)c3c2)c2ccccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline?
The InChIKey is BRURSRGXPOISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-20(2)21(22,23)16-7-5-4-6-14(16)19(25-20)13-8-9-17-15(12-13)18(10-11-24-17)28(3,26)27/h4-12H,1-3H3.
What are the key properties of 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline?
4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline has a molecular weight of 400.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline is sourced from PubChem (CID 135152725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).