5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one

C17H15BrFNO — CID 76655530

IUPAC5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N(C(C)c1ccc(F)cc1)C2
InChIInChI=1S/C17H15BrFNO/c1-10-7-14(18)8-13-9-20(17(21)16(10)13)11(2)12-3-5-15(19)6-4-12/h3-8,11H,9H2,1-2H3
InChIKeyRYTNOXXPFQCUTI-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.61
Rot. Bonds2

About 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one

5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one (PubChem CID 76655530) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
PubChem CID76655530
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N(C(C)c1ccc(F)cc1)C2
InChIInChI=1S/C17H15BrFNO/c1-10-7-14(18)8-13-9-20(17(21)16(10)13)11(2)12-3-5-15(19)6-4-12/h3-8,11H,9H2,1-2H3
InChIKeyRYTNOXXPFQCUTI-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one (CID 76655530) is 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one is Cc1cc(Br)cc2c1C(=O)N(C(C)c1ccc(F)cc1)C2.
What is the InChIKey of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is RYTNOXXPFQCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-10-7-14(18)8-13-9-20(17(21)16(10)13)11(2)12-3-5-15(19)6-4-12/h3-8,11H,9H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one?
5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 348.22 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 76655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).