1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C18H10BrFN2O3S — CID 90138558

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2cc3c(cc2Br)OCO3)c2cc(F)ccc12
InChIInChI=1S/C18H10BrFN2O3S/c19-14-5-16-15(24-8-25-16)3-9(14)7-26-18-12-4-10(20)1-2-11(12)13(6-21)17(23)22-18/h1-5H,7-8H2,(H,22,23)
InChIKeyNOIYORISDQBIEY-UHFFFAOYSA-N
MW433.26 g/mol
LogP4.32
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138558) has the molecular formula C18H10BrFN2O3S and a molecular weight of 433.26 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138558
Molecular FormulaC18H10BrFN2O3S
Molecular Weight433.26 g/mol
Exact Mass431.96
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2cc3c(cc2Br)OCO3)c2cc(F)ccc12
InChIInChI=1S/C18H10BrFN2O3S/c19-14-5-16-15(24-8-25-16)3-9(14)7-26-18-12-4-10(20)1-2-11(12)13(6-21)17(23)22-18/h1-5H,7-8H2,(H,22,23)
InChIKeyNOIYORISDQBIEY-UHFFFAOYSA-N
XLogP4.32
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138558) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2cc3c(cc2Br)OCO3)c2cc(F)ccc12.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is NOIYORISDQBIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrFN2O3S/c19-14-5-16-15(24-8-25-16)3-9(14)7-26-18-12-4-10(20)1-2-11(12)13(6-21)17(23)22-18/h1-5H,7-8H2,(H,22,23).
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 433.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).