2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one

C19H18BrNO3 — CID 70852824

IUPAC2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CC(O)N1c1cccc(Br)c1CO
InChIInChI=1S/C19H18BrNO3/c20-16-2-1-3-17(15(16)10-22)21-18(23)9-13-8-12(11-4-5-11)6-7-14(13)19(21)24/h1-3,6-8,11,18,22-23H,4-5,9-10H2
InChIKeyCPNKJEUEIFKBCC-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one

2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 70852824) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID70852824
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CC(O)N1c1cccc(Br)c1CO
InChIInChI=1S/C19H18BrNO3/c20-16-2-1-3-17(15(16)10-22)21-18(23)9-13-8-12(11-4-5-11)6-7-14(13)19(21)24/h1-3,6-8,11,18,22-23H,4-5,9-10H2
InChIKeyCPNKJEUEIFKBCC-UHFFFAOYSA-N
XLogP3.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one (CID 70852824) is 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(C3CC3)cc2CC(O)N1c1cccc(Br)c1CO.
What is the InChIKey of 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is CPNKJEUEIFKBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c20-16-2-1-3-17(15(16)10-22)21-18(23)9-13-8-12(11-4-5-11)6-7-14(13)19(21)24/h1-3,6-8,11,18,22-23H,4-5,9-10H2.
What are the key properties of 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one?
2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 388.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 70852824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).