methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate

C20H17N3O4 — CID 91632406

IUPACmethyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-7-5-13(6-8-14)18(24)22-11-9-16-15(12-22)19(25)23-10-3-2-4-17(23)21-16/h2-8,10H,9,11-12H2,1H3
InChIKeyZWCVMFWCBFVNQX-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.68
Rot. Bonds2

About methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate

methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate (PubChem CID 91632406) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate
PubChem CID91632406
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-7-5-13(6-8-14)18(24)22-11-9-16-15(12-22)19(25)23-10-3-2-4-17(23)21-16/h2-8,10H,9,11-12H2,1H3
InChIKeyZWCVMFWCBFVNQX-UHFFFAOYSA-N
XLogP1.68
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate?
The IUPAC name of methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate (CID 91632406) is methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate?
The canonical SMILES for methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)cc1.
What is the InChIKey of methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate?
The InChIKey is ZWCVMFWCBFVNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-20(26)14-7-5-13(6-8-14)18(24)22-11-9-16-15(12-22)19(25)23-10-3-2-4-17(23)21-16/h2-8,10H,9,11-12H2,1H3.
What are the key properties of methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate?
methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate has a molecular weight of 363.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbonyl)benzoate is sourced from PubChem (CID 91632406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).