5-fluoro-4-methyl-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

C20H14FN3O4 — CID 172552410

IUPAC5-fluoro-4-methyl-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
SMILESCc1c(F)cc(C(=O)O)c2oc(CN3Cc4cccn5ncc(c45)C3=O)cc12
InChIInChI=1S/C20H14FN3O4/c1-10-13-5-12(28-18(13)14(20(26)27)6-16(10)21)9-23-8-11-3-2-4-24-17(11)15(7-22-24)19(23)25/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeySCNVTAYPZFDVMW-UHFFFAOYSA-N
MW379.35 g/mol
LogP3.38
Rot. Bonds3

About 5-fluoro-4-methyl-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-4-methyl-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 172552410) has the molecular formula C20H14FN3O4 and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-fluoro-4-methyl-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-4-methyl-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 CID172552410
Molecular FormulaC20H14FN3O4
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Name5-fluoro-4-methyl-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
SMILESCc1c(F)cc(C(=O)O)c2oc(CN3Cc4cccn5ncc(c45)C3=O)cc12
InChIInChI=1S/C20H14FN3O4/c1-10-13-5-12(28-18(13)14(20(26)27)6-16(10)21)9-23-8-11-3-2-4-24-17(11)15(7-22-24)19(23)25/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeySCNVTAYPZFDVMW-UHFFFAOYSA-N
XLogP3.38
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-4-methyl-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-4-methyl-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-4-methyl-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 172552410) is 5-fluoro-4-methyl-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-4-methyl-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-4-methyl-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 Cc1c(F)cc(C(=O)O)c2oc(CN3Cc4cccn5ncc(c45)C3=O)cc12.
What is the InChIKey of 5-fluoro-4-methyl-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 SCNVTAYPZFDVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4/c1-10-13-5-12(28-18(13)14(20(26)27)6-16(10)21)9-23-8-11-3-2-4-24-17(11)15(7-22-24)19(23)25/h2-7H,8-9H2,1H3,(H,26,27).
What are the key properties of 5-fluoro-4-methyl-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-4-methyl-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 379.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-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 172552410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).