methyl 5-carbamoyl-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

C21H16N4O5 — CID 172552416

IUPACmethyl 5-carbamoyl-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(C(N)=O)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H16N4O5/c1-29-21(28)15-7-13(19(22)26)5-12-6-14(30-18(12)15)10-24-9-11-3-2-4-25-17(11)16(8-23-25)20(24)27/h2-8H,9-10H2,1H3,(H2,22,26)
InChIKeyMAMAAXRIALUOKK-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.12
Rot. Bonds4

About methyl 5-carbamoyl-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 5-carbamoyl-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 172552416) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 5-carbamoyl-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 5-carbamoyl-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 CID172552416
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Namemethyl 5-carbamoyl-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(C(N)=O)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12
InChIInChI=1S/C21H16N4O5/c1-29-21(28)15-7-13(19(22)26)5-12-6-14(30-18(12)15)10-24-9-11-3-2-4-25-17(11)16(8-23-25)20(24)27/h2-8H,9-10H2,1H3,(H2,22,26)
InChIKeyMAMAAXRIALUOKK-UHFFFAOYSA-N
XLogP2.12
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-carbamoyl-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 5-carbamoyl-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 5-carbamoyl-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 172552416) is methyl 5-carbamoyl-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 5-carbamoyl-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 5-carbamoyl-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(C(N)=O)cc2cc(CN3Cc4cccn5ncc(c45)C3=O)oc12.
What is the InChIKey of methyl 5-carbamoyl-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 MAMAAXRIALUOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-29-21(28)15-7-13(19(22)26)5-12-6-14(30-18(12)15)10-24-9-11-3-2-4-25-17(11)16(8-23-25)20(24)27/h2-8H,9-10H2,1H3,(H2,22,26).
What are the key properties of methyl 5-carbamoyl-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 5-carbamoyl-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 404.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-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 172552416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).