ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate

C18H14N2O3 — CID 165352312

IUPACethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3ccccc3c3ccccc3n2c1=O
InChIInChI=1S/C18H14N2O3/c1-2-23-18(22)14-11-19-15-9-5-3-7-12(15)13-8-4-6-10-16(13)20(19)17(14)21/h3-11H,2H2,1H3
InChIKeyKGXMYAQSDTYOQO-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds2

About ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate

ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate (PubChem CID 165352312) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
PubChem CID165352312
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Nameethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3ccccc3c3ccccc3n2c1=O
InChIInChI=1S/C18H14N2O3/c1-2-23-18(22)14-11-19-15-9-5-3-7-12(15)13-8-4-6-10-16(13)20(19)17(14)21/h3-11H,2H2,1H3
InChIKeyKGXMYAQSDTYOQO-UHFFFAOYSA-N
XLogP2.88
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate?
The IUPAC name of ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate (CID 165352312) is ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate is CCOC(=O)c1cn2c3ccccc3c3ccccc3n2c1=O.
What is the InChIKey of ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate?
The InChIKey is KGXMYAQSDTYOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-2-23-18(22)14-11-19-15-9-5-3-7-12(15)13-8-4-6-10-16(13)20(19)17(14)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate?
ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate is sourced from PubChem (CID 165352312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).