4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid

C19H11BrFN3O4 — CID 172552408

IUPAC4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11BrFN3O4/c20-15-11-4-10(28-17(11)12(19(26)27)5-14(15)21)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyKIDMIDWERTXABI-UHFFFAOYSA-N
MW444.22 g/mol
LogP3.84
Rot. Bonds3

About 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid

4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 172552408) has the molecular formula C19H11BrFN3O4 and a molecular weight of 444.22 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID172552408
Molecular FormulaC19H11BrFN3O4
Molecular Weight444.22 g/mol
Exact Mass442.99
IUPAC Name4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11BrFN3O4/c20-15-11-4-10(28-17(11)12(19(26)27)5-14(15)21)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyKIDMIDWERTXABI-UHFFFAOYSA-N
XLogP3.84
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid (CID 172552408) is 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is KIDMIDWERTXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFN3O4/c20-15-11-4-10(28-17(11)12(19(26)27)5-14(15)21)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27).
What are the key properties of 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid?
4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 444.22 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 172552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).