2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid

C19H15BrFNO4 — CID 10342062

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)c2ccccc2c(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H15BrFNO4/c1-26-19-15(9-17(23)24)13-4-2-3-5-14(13)18(25)22(19)10-11-6-7-12(20)8-16(11)21/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeySPYBVSHLAHIJOJ-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid (PubChem CID 10342062) has the molecular formula C19H15BrFNO4 and a molecular weight of 420.23 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid
PubChem CID10342062
Molecular FormulaC19H15BrFNO4
Molecular Weight420.23 g/mol
Exact Mass419.02
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)c2ccccc2c(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H15BrFNO4/c1-26-19-15(9-17(23)24)13-4-2-3-5-14(13)18(25)22(19)10-11-6-7-12(20)8-16(11)21/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeySPYBVSHLAHIJOJ-UHFFFAOYSA-N
XLogP3.59
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid (CID 10342062) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid is COc1c(CC(=O)O)c2ccccc2c(=O)n1Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid?
The InChIKey is SPYBVSHLAHIJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO4/c1-26-19-15(9-17(23)24)13-4-2-3-5-14(13)18(25)22(19)10-11-6-7-12(20)8-16(11)21/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid has a molecular weight of 420.23 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10342062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).