ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate

C16H13N3O3 — CID 19691063

IUPACethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)11-8-19-12-7-9-5-3-4-6-10(9)13(12)18-15(20)14(19)17-11/h3-6,8H,2,7H2,1H3,(H,18,20)
InChIKeyIIMLLMNKDACERY-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.77
Rot. Bonds2

About ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate

ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate (PubChem CID 19691063) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate
PubChem CID19691063
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Nameethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)11-8-19-12-7-9-5-3-4-6-10(9)13(12)18-15(20)14(19)17-11/h3-6,8H,2,7H2,1H3,(H,18,20)
InChIKeyIIMLLMNKDACERY-UHFFFAOYSA-N
XLogP1.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate?
The IUPAC name of ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate (CID 19691063) is ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate?
The canonical SMILES for ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate is CCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3.
What is the InChIKey of ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate?
The InChIKey is IIMLLMNKDACERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-22-16(21)11-8-19-12-7-9-5-3-4-6-10(9)13(12)18-15(20)14(19)17-11/h3-6,8H,2,7H2,1H3,(H,18,20).
What are the key properties of ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate?
ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylate is sourced from PubChem (CID 19691063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).