1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one

C19H15BrFN3O — CID 126572635

IUPAC1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
SMILESCn1nc2c(Br)cccc2c1C1=NC(C)(C)C(=O)c2c(F)cccc21
InChIInChI=1S/C19H15BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9H,1-3H3
InChIKeyMKKNGBBUJIQADC-UHFFFAOYSA-N
MW400.25 g/mol
LogP4.29
Rot. Bonds1

About 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one

1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one (PubChem CID 126572635) has the molecular formula C19H15BrFN3O and a molecular weight of 400.25 g/mol. Its IUPAC name is 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one.

Molecular Properties

Compound Name1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
PubChem CID126572635
Molecular FormulaC19H15BrFN3O
Molecular Weight400.25 g/mol
Exact Mass399.04
IUPAC Name1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
SMILESCn1nc2c(Br)cccc2c1C1=NC(C)(C)C(=O)c2c(F)cccc21
InChIInChI=1S/C19H15BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9H,1-3H3
InChIKeyMKKNGBBUJIQADC-UHFFFAOYSA-N
XLogP4.29
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The IUPAC name of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one (CID 126572635) is 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one.
What is the SMILES notation for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The canonical SMILES for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one is Cn1nc2c(Br)cccc2c1C1=NC(C)(C)C(=O)c2c(F)cccc21.
What is the InChIKey of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The InChIKey is MKKNGBBUJIQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9H,1-3H3.
What are the key properties of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one has a molecular weight of 400.25 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one is sourced from PubChem (CID 126572635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).