2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one

C16H13BrClNO — CID 166465199

IUPAC2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2c(ccc(Br)c2Cl)CCN1Cc1ccccc1
InChIInChI=1S/C16H13BrClNO/c17-13-7-6-12-8-9-19(16(20)14(12)15(13)18)10-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyIWXUFSDRZXIEEP-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.30
Rot. Bonds2

About 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one

2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one (PubChem CID 166465199) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one
PubChem CID166465199
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2c(ccc(Br)c2Cl)CCN1Cc1ccccc1
InChIInChI=1S/C16H13BrClNO/c17-13-7-6-12-8-9-19(16(20)14(12)15(13)18)10-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyIWXUFSDRZXIEEP-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one (CID 166465199) is 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one is O=C1c2c(ccc(Br)c2Cl)CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one?
The InChIKey is IWXUFSDRZXIEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c17-13-7-6-12-8-9-19(16(20)14(12)15(13)18)10-11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one?
2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one has a molecular weight of 350.64 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166465199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).