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

C20H13BrFN3O4 — CID 172552399

IUPACmethyl 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
SMILESCOC(=O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H13BrFN3O4/c1-28-20(27)13-6-15(22)16(21)12-5-11(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
InChIKeyUQEDZSCQGMWDPW-UHFFFAOYSA-N
MW458.24 g/mol
LogP3.92
Rot. Bonds3

About 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

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 (PubChem CID 172552399) has the molecular formula C20H13BrFN3O4 and a molecular weight of 458.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172552399
Molecular FormulaC20H13BrFN3O4
Molecular Weight458.24 g/mol
Exact Mass457.01
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C20H13BrFN3O4/c1-28-20(27)13-6-15(22)16(21)12-5-11(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
InChIKeyUQEDZSCQGMWDPW-UHFFFAOYSA-N
XLogP3.92
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(F)c(Br)c2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of 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?
The InChIKey is UQEDZSCQGMWDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O4/c1-28-20(27)13-6-15(22)16(21)12-5-11(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 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?
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 has a molecular weight of 458.24 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172552399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).