ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate

C17H14FN3O3 — CID 20515351

IUPACethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1C1C=CCN1C(=O)c1c(F)cccc1-2
InChIInChI=1S/C17H14FN3O3/c1-2-24-17(23)14-15-12-7-4-8-20(12)16(22)13-10(18)5-3-6-11(13)21(15)9-19-14/h3-7,9,12H,2,8H2,1H3
InChIKeyLAUWELUAIUOYTI-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.25
Rot. Bonds2

About ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate

ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate (PubChem CID 20515351) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate
PubChem CID20515351
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Nameethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1C1C=CCN1C(=O)c1c(F)cccc1-2
InChIInChI=1S/C17H14FN3O3/c1-2-24-17(23)14-15-12-7-4-8-20(12)16(22)13-10(18)5-3-6-11(13)21(15)9-19-14/h3-7,9,12H,2,8H2,1H3
InChIKeyLAUWELUAIUOYTI-UHFFFAOYSA-N
XLogP2.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate?
The IUPAC name of ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate (CID 20515351) is ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate?
The canonical SMILES for ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate is CCOC(=O)c1ncn2c1C1C=CCN1C(=O)c1c(F)cccc1-2.
What is the InChIKey of ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate?
The InChIKey is LAUWELUAIUOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-24-17(23)14-15-12-7-4-8-20(12)16(22)13-10(18)5-3-6-11(13)21(15)9-19-14/h3-7,9,12H,2,8H2,1H3.
What are the key properties of ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate?
ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate is sourced from PubChem (CID 20515351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).