4,5-difluoro-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

C19H11F2N3O4 — CID 172552404

IUPAC4,5-difluoro-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(F)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11F2N3O4/c20-14-5-12(19(26)27)17-11(15(14)21)4-10(28-17)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyRPZHOGSOPNJWJM-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.21
Rot. Bonds3

About 4,5-difluoro-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

4,5-difluoro-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 172552404) has the molecular formula C19H11F2N3O4 and a molecular weight of 383.31 g/mol. Its IUPAC name is 4,5-difluoro-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 Name4,5-difluoro-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 CID172552404
Molecular FormulaC19H11F2N3O4
Molecular Weight383.31 g/mol
Exact Mass383.07
IUPAC Name4,5-difluoro-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(F)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11F2N3O4/c20-14-5-12(19(26)27)17-11(15(14)21)4-10(28-17)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyRPZHOGSOPNJWJM-UHFFFAOYSA-N
XLogP3.21
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,5-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-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 4,5-difluoro-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 172552404) is 4,5-difluoro-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 4,5-difluoro-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 4,5-difluoro-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(F)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 4,5-difluoro-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 RPZHOGSOPNJWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4/c20-14-5-12(19(26)27)17-11(15(14)21)4-10(28-17)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 4,5-difluoro-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?
4,5-difluoro-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 383.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-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 172552404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).