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-carboxylic acid

C20H12F3N3O4 — CID 172552402

IUPAC2-[(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-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H12F3N3O4/c21-20(22,23)12-4-11-5-13(30-17(11)14(6-12)19(28)29)9-25-8-10-2-1-3-26-16(10)15(7-24-26)18(25)27/h1-7H,8-9H2,(H,28,29)
InChIKeyRBJXBIVUODBALN-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.95
Rot. Bonds3

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 172552402) has the molecular formula C20H12F3N3O4 and a molecular weight of 415.33 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name2-[(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-carboxylic acid
PubChem CID172552402
Molecular FormulaC20H12F3N3O4
Molecular Weight415.33 g/mol
Exact Mass415.08
IUPAC Name2-[(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-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H12F3N3O4/c21-20(22,23)12-4-11-5-13(30-17(11)14(6-12)19(28)29)9-25-8-10-2-1-3-26-16(10)15(7-24-26)18(25)27/h1-7H,8-9H2,(H,28,29)
InChIKeyRBJXBIVUODBALN-UHFFFAOYSA-N
XLogP3.95
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-carboxylic acid with MolForge

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Related Compounds

5-Chloro-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866457
2-[(1-Oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylic acid
CID 164866707
2-[2-(1-benzofuran-5-yl)pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
CID 69272582
[5-[5-(4,4-Difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methylcarbamic acid
CID 117780938
[5-[5-(4,4-Difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]-methylcarbamic acid
CID 117780941
[6-[2-(Aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 117780971
Methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
CID 117781266
tert-butyl N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-1-benzofuran-2-yl]methyl]carbamate
CID 117806512
[6-[2-(Aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 117806513
6-[2-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 117806816
tert-butyl N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 117806888
[5-[5-[(4,4-Difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine
CID 123662398

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 172552402) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is RBJXBIVUODBALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O4/c21-20(22,23)12-4-11-5-13(30-17(11)14(6-12)19(28)29)9-25-8-10-2-1-3-26-16(10)15(7-24-26)18(25)27/h1-7H,8-9H2,(H,28,29).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 415.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 172552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).