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

C19H12FN3O4 — CID 172552397

IUPAC5-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)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H12FN3O4/c20-12-4-11-5-13(27-17(11)14(6-12)19(25)26)9-22-8-10-2-1-3-23-16(10)15(7-21-23)18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyHQGDDJGRHCAEAR-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.07
Rot. Bonds3

About 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

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 172552397) has the molecular formula C19H12FN3O4 and a molecular weight of 365.32 g/mol. Its IUPAC name is 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 Name5-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 CID172552397
Molecular FormulaC19H12FN3O4
Molecular Weight365.32 g/mol
Exact Mass365.08
IUPAC Name5-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)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H12FN3O4/c20-12-4-11-5-13(27-17(11)14(6-12)19(25)26)9-22-8-10-2-1-3-23-16(10)15(7-21-23)18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyHQGDDJGRHCAEAR-UHFFFAOYSA-N
XLogP3.07
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 172552397) is 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 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 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)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 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 HQGDDJGRHCAEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O4/c20-12-4-11-5-13(27-17(11)14(6-12)19(25)26)9-22-8-10-2-1-3-23-16(10)15(7-21-23)18(22)24/h1-7H,8-9H2,(H,25,26).
What are the key properties of 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?
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 365.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 172552397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).