6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one

C18H17BrN2O — CID 11233620

IUPAC6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one
SMILESCC(C)(N)c1ccc(-c2ccc3c(=O)[nH]cc(Br)c3c2)cc1
InChIInChI=1S/C18H17BrN2O/c1-18(2,20)13-6-3-11(4-7-13)12-5-8-14-15(9-12)16(19)10-21-17(14)22/h3-10H,20H2,1-2H3,(H,21,22)
InChIKeyLENUSUHCWMOIBR-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.15
Rot. Bonds2

About 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one

6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one (PubChem CID 11233620) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one
PubChem CID11233620
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one
SMILESCC(C)(N)c1ccc(-c2ccc3c(=O)[nH]cc(Br)c3c2)cc1
InChIInChI=1S/C18H17BrN2O/c1-18(2,20)13-6-3-11(4-7-13)12-5-8-14-15(9-12)16(19)10-21-17(14)22/h3-10H,20H2,1-2H3,(H,21,22)
InChIKeyLENUSUHCWMOIBR-UHFFFAOYSA-N
XLogP4.15
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one (CID 11233620) is 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one is CC(C)(N)c1ccc(-c2ccc3c(=O)[nH]cc(Br)c3c2)cc1.
What is the InChIKey of 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one?
The InChIKey is LENUSUHCWMOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-18(2,20)13-6-3-11(4-7-13)12-5-8-14-15(9-12)16(19)10-21-17(14)22/h3-10H,20H2,1-2H3,(H,21,22).
What are the key properties of 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one?
6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one has a molecular weight of 357.25 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopropan-2-yl)phenyl]-4-bromo-2H-isoquinolin-1-one is sourced from PubChem (CID 11233620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).