methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate

C13H10BrN3O3 — CID 122687032

IUPACmethyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
SMILESCOC(=O)c1cnc(OC)c2c1[nH]c1cc(Br)cnc12
InChIInChI=1S/C13H10BrN3O3/c1-19-12-9-10(7(5-16-12)13(18)20-2)17-8-3-6(14)4-15-11(8)9/h3-5,17H,1-2H3
InChIKeyNZJFXKQGPZCUTI-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.67
Rot. Bonds2

About methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate

methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate (PubChem CID 122687032) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
PubChem CID122687032
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Namemethyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
SMILESCOC(=O)c1cnc(OC)c2c1[nH]c1cc(Br)cnc12
InChIInChI=1S/C13H10BrN3O3/c1-19-12-9-10(7(5-16-12)13(18)20-2)17-8-3-6(14)4-15-11(8)9/h3-5,17H,1-2H3
InChIKeyNZJFXKQGPZCUTI-UHFFFAOYSA-N
XLogP2.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The IUPAC name of methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate (CID 122687032) is methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate.
What is the SMILES notation for methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The canonical SMILES for methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate is COC(=O)c1cnc(OC)c2c1[nH]c1cc(Br)cnc12.
What is the InChIKey of methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The InChIKey is NZJFXKQGPZCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-19-12-9-10(7(5-16-12)13(18)20-2)17-8-3-6(14)4-15-11(8)9/h3-5,17H,1-2H3.
What are the key properties of methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate has a molecular weight of 336.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate is sourced from PubChem (CID 122687032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).