ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

C17H13BrN4O2 — CID 45486856

IUPACethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1cncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrN4O2/c1-2-24-17(23)16-14-5-10-7-19-8-20-15(10)12-6-11(18)3-4-13(12)22(14)9-21-16/h3-4,6-9H,2,5H2,1H3
InChIKeyVGGIEUXCMQZQDL-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.17
Rot. Bonds2

About ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (PubChem CID 45486856) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
PubChem CID45486856
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Nameethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1cncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrN4O2/c1-2-24-17(23)16-14-5-10-7-19-8-20-15(10)12-6-11(18)3-4-13(12)22(14)9-21-16/h3-4,6-9H,2,5H2,1H3
InChIKeyVGGIEUXCMQZQDL-UHFFFAOYSA-N
XLogP3.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The IUPAC name of ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (CID 45486856) is ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.
What is the SMILES notation for ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The canonical SMILES for ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is CCOC(=O)c1ncn2c1Cc1cncnc1-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The InChIKey is VGGIEUXCMQZQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c1-2-24-17(23)16-14-5-10-7-19-8-20-15(10)12-6-11(18)3-4-13(12)22(14)9-21-16/h3-4,6-9H,2,5H2,1H3.
What are the key properties of ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate has a molecular weight of 385.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-bromo-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is sourced from PubChem (CID 45486856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).