2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C22H16BrN3O4 — CID 3164953

IUPAC2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(Br)cc1C1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O
InChIInChI=1S/C22H16BrN3O4/c1-26-20-17(21(28)25-22(26)29)15(13-9-10(23)7-8-14(13)30-2)16-18(24-20)11-5-3-4-6-12(11)19(16)27/h3-9,15,24H,1-2H3,(H,25,28,29)
InChIKeyQHZZMEBTWXSYDC-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.01
Rot. Bonds2

About 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 3164953) has the molecular formula C22H16BrN3O4 and a molecular weight of 466.29 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID3164953
Molecular FormulaC22H16BrN3O4
Molecular Weight466.29 g/mol
Exact Mass465.03
IUPAC Name2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(Br)cc1C1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O
InChIInChI=1S/C22H16BrN3O4/c1-26-20-17(21(28)25-22(26)29)15(13-9-10(23)7-8-14(13)30-2)16-18(24-20)11-5-3-4-6-12(11)19(16)27/h3-9,15,24H,1-2H3,(H,25,28,29)
InChIKeyQHZZMEBTWXSYDC-UHFFFAOYSA-N
XLogP3.01
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 3164953) is 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is COc1ccc(Br)cc1C1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is QHZZMEBTWXSYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4/c1-26-20-17(21(28)25-22(26)29)15(13-9-10(23)7-8-14(13)30-2)16-18(24-20)11-5-3-4-6-12(11)19(16)27/h3-9,15,24H,1-2H3,(H,25,28,29).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 466.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 3164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).