ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

C16H12FN3O3 — CID 19691070

IUPACethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(F)cc1C3
InChIInChI=1S/C16H12FN3O3/c1-2-23-16(22)11-7-20-12-6-8-5-9(17)3-4-10(8)13(12)19-15(21)14(20)18-11/h3-5,7H,2,6H2,1H3,(H,19,21)
InChIKeyCZLVQJFVEXNREL-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.91
Rot. Bonds2

About ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (PubChem CID 19691070) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
PubChem CID19691070
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Nameethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(F)cc1C3
InChIInChI=1S/C16H12FN3O3/c1-2-23-16(22)11-7-20-12-6-8-5-9(17)3-4-10(8)13(12)19-15(21)14(20)18-11/h3-5,7H,2,6H2,1H3,(H,19,21)
InChIKeyCZLVQJFVEXNREL-UHFFFAOYSA-N
XLogP1.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The IUPAC name of ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (CID 19691070) is ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The canonical SMILES for ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is CCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(F)cc1C3.
What is the InChIKey of ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The InChIKey is CZLVQJFVEXNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-2-23-16(22)11-7-20-12-6-8-5-9(17)3-4-10(8)13(12)19-15(21)14(20)18-11/h3-5,7H,2,6H2,1H3,(H,19,21).
What are the key properties of ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate has a molecular weight of 313.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is sourced from PubChem (CID 19691070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).