methyl 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-carboxylate

C21H16FN3O4 — CID 172552400

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1cc(F)c(C)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H16FN3O4/c1-11-14-6-13(29-19(14)15(7-17(11)22)21(27)28-2)10-24-9-12-4-3-5-25-18(12)16(8-23-25)20(24)26/h3-8H,9-10H2,1-2H3
InChIKeyOMZBOAMTMJXZSE-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.47
Rot. Bonds3

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 172552400) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID172552400
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1cc(F)c(C)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H16FN3O4/c1-11-14-6-13(29-19(14)15(7-17(11)22)21(27)28-2)10-24-9-12-4-3-5-25-18(12)16(8-23-25)20(24)26/h3-8H,9-10H2,1-2H3
InChIKeyOMZBOAMTMJXZSE-UHFFFAOYSA-N
XLogP3.47
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 172552400) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cc(F)c(C)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is OMZBOAMTMJXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-11-14-6-13(29-19(14)15(7-17(11)22)21(27)28-2)10-24-9-12-4-3-5-25-18(12)16(8-23-25)20(24)26/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 172552400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).