8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

C21H15BrFN3O2 — CID 10114142

IUPAC8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C21H15BrFN3O2/c22-13-10-11(6-7-14(13)23)17-18-15(8-9-16(18)27)24-20-19(17)21(28)26(25-20)12-4-2-1-3-5-12/h1-7,10,17,24-25H,8-9H2
InChIKeyVJRYYIQKZBYPQV-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.24
Rot. Bonds2

About 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 10114142) has the molecular formula C21H15BrFN3O2 and a molecular weight of 440.27 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID10114142
Molecular FormulaC21H15BrFN3O2
Molecular Weight440.27 g/mol
Exact Mass439.03
IUPAC Name8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C21H15BrFN3O2/c22-13-10-11(6-7-14(13)23)17-18-15(8-9-16(18)27)24-20-19(17)21(28)26(25-20)12-4-2-1-3-5-12/h1-7,10,17,24-25H,8-9H2
InChIKeyVJRYYIQKZBYPQV-UHFFFAOYSA-N
XLogP4.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 10114142) is 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is O=C1CCC2=C1C(c1ccc(F)c(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is VJRYYIQKZBYPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3O2/c22-13-10-11(6-7-14(13)23)17-18-15(8-9-16(18)27)24-20-19(17)21(28)26(25-20)12-4-2-1-3-5-12/h1-7,10,17,24-25H,8-9H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 440.27 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10114142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).