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

C20H13ClFN3O4 — CID 172552387

IUPACmethyl 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
SMILESCOC(=O)c1cc(F)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H13ClFN3O4/c1-28-20(27)13-6-11(22)5-12-16(21)15(29-18(12)13)9-24-8-10-3-2-4-25-17(10)14(7-23-25)19(24)26/h2-7H,8-9H2,1H3
InChIKeyWJAUXFNETUJMNK-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 172552387) has the molecular formula C20H13ClFN3O4 and a molecular weight of 413.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172552387
Molecular FormulaC20H13ClFN3O4
Molecular Weight413.79 g/mol
Exact Mass413.06
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(F)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H13ClFN3O4/c1-28-20(27)13-6-11(22)5-12-16(21)15(29-18(12)13)9-24-8-10-3-2-4-25-17(10)14(7-23-25)19(24)26/h2-7H,8-9H2,1H3
InChIKeyWJAUXFNETUJMNK-UHFFFAOYSA-N
XLogP3.82
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(F)cc2c(Cl)c(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 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?
The InChIKey is WJAUXFNETUJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O4/c1-28-20(27)13-6-11(22)5-12-16(21)15(29-18(12)13)9-24-8-10-3-2-4-25-17(10)14(7-23-25)19(24)26/h2-7H,8-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 413.79 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172552387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).