methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate

C21H14F3N3O4 — CID 172552386

IUPACmethyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H14F3N3O4/c1-30-20(29)15-7-13(21(22,23)24)5-12-6-14(31-18(12)15)10-26-9-11-3-2-4-27-17(11)16(8-25-27)19(26)28/h2-8H,9-10H2,1H3
InChIKeyNLCDWQTVTLPMFQ-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.04
Rot. Bonds3

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

methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate (PubChem CID 172552386) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate
PubChem CID172552386
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Namemethyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H14F3N3O4/c1-30-20(29)15-7-13(21(22,23)24)5-12-6-14(31-18(12)15)10-26-9-11-3-2-4-27-17(11)16(8-25-27)19(26)28/h2-8H,9-10H2,1H3
InChIKeyNLCDWQTVTLPMFQ-UHFFFAOYSA-N
XLogP4.04
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate (CID 172552386) is methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate is COC(=O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate?
The InChIKey is NLCDWQTVTLPMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c1-30-20(29)15-7-13(21(22,23)24)5-12-6-14(31-18(12)15)10-26-9-11-3-2-4-27-17(11)16(8-25-27)19(26)28/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate?
methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate has a molecular weight of 429.35 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylate is sourced from PubChem (CID 172552386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).