3-chloro-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

C19H11ClFN3O4 — CID 172552417

IUPAC3-chloro-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
SMILESO=C(O)c1cc(F)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11ClFN3O4/c20-15-11-4-10(21)5-12(19(26)27)17(11)28-14(15)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyNFRADMUYDKZNDZ-UHFFFAOYSA-N
MW399.77 g/mol
LogP3.73
Rot. Bonds3

About 3-chloro-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

3-chloro-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 172552417) has the molecular formula C19H11ClFN3O4 and a molecular weight of 399.77 g/mol. Its IUPAC name is 3-chloro-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 Name3-chloro-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 CID172552417
Molecular FormulaC19H11ClFN3O4
Molecular Weight399.77 g/mol
Exact Mass399.04
IUPAC Name3-chloro-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
SMILESO=C(O)c1cc(F)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C19H11ClFN3O4/c20-15-11-4-10(21)5-12(19(26)27)17(11)28-14(15)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27)
InChIKeyNFRADMUYDKZNDZ-UHFFFAOYSA-N
XLogP3.73
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866457
3-Chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866352
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
Methyl 3-chloro-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-carboxylate
CID 172552387
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
Methyl 4-bromo-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-carboxylate
CID 172552399
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
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
4,5-Difluoro-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 172552404
4-Bromo-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 172552408
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
Methyl 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-carboxylate
CID 172552413

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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 3-chloro-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 172552417) is 3-chloro-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 3-chloro-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 3-chloro-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)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 3-chloro-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 NFRADMUYDKZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O4/c20-15-11-4-10(21)5-12(19(26)27)17(11)28-14(15)8-23-7-9-2-1-3-24-16(9)13(6-22-24)18(23)25/h1-6H,7-8H2,(H,26,27).
What are the key properties of 3-chloro-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?
3-chloro-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 399.77 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 172552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).