1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

C21H14Br2FN3O6 — CID 174562136

IUPAC1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Br)cc2c1O.O=c1[nH]c(Br)c2cc(F)ccc2c1O
InChIInChI=1S/C12H9BrN2O4.C9H5BrFNO2/c13-7-2-1-6-4-14-10(11(18)8(6)3-7)12(19)15-5-9(16)17;10-8-6-3-4(11)1-2-5(6)7(13)9(14)12-8/h1-4,18H,5H2,(H,15,19)(H,16,17);1-3,13H,(H,12,14)
InChIKeyXQBROGNLVMPWIM-UHFFFAOYSA-N
MW583.16 g/mol
LogP3.65
Rot. Bonds3

About 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 174562136) has the molecular formula C21H14Br2FN3O6 and a molecular weight of 583.16 g/mol. Its IUPAC name is 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID174562136
Molecular FormulaC21H14Br2FN3O6
Molecular Weight583.16 g/mol
Exact Mass580.92
IUPAC Name1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Br)cc2c1O.O=c1[nH]c(Br)c2cc(F)ccc2c1O
InChIInChI=1S/C12H9BrN2O4.C9H5BrFNO2/c13-7-2-1-6-4-14-10(11(18)8(6)3-7)12(19)15-5-9(16)17;10-8-6-3-4(11)1-2-5(6)7(13)9(14)12-8/h1-4,18H,5H2,(H,15,19)(H,16,17);1-3,13H,(H,12,14)
InChIKeyXQBROGNLVMPWIM-UHFFFAOYSA-N
XLogP3.65
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.16
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (CID 174562136) is 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1ncc2ccc(Br)cc2c1O.O=c1[nH]c(Br)c2cc(F)ccc2c1O.
What is the InChIKey of 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is XQBROGNLVMPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4.C9H5BrFNO2/c13-7-2-1-6-4-14-10(11(18)8(6)3-7)12(19)15-5-9(16)17;10-8-6-3-4(11)1-2-5(6)7(13)9(14)12-8/h1-4,18H,5H2,(H,15,19)(H,16,17);1-3,13H,(H,12,14).
What are the key properties of 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 583.16 g/mol, XLogP of 3.65, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 174562136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).