5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C13H13BrF3N5O — CID 58081738

IUPAC5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCC(F)(F)F)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C13H13BrF3N5O/c1-7-19-20-12-21(5-3-2-4-13(15,16)17)10-8(6-9(14)18-10)11(23)22(7)12/h2-6H2,1H3
InChIKeyOLGBWJIFGBEVEL-UHFFFAOYSA-N
MW392.18 g/mol
LogP2.91
Rot. Bonds4

About 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081738) has the molecular formula C13H13BrF3N5O and a molecular weight of 392.18 g/mol. Its IUPAC name is 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081738
Molecular FormulaC13H13BrF3N5O
Molecular Weight392.18 g/mol
Exact Mass391.03
IUPAC Name5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCC(F)(F)F)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C13H13BrF3N5O/c1-7-19-20-12-21(5-3-2-4-13(15,16)17)10-8(6-9(14)18-10)11(23)22(7)12/h2-6H2,1H3
InChIKeyOLGBWJIFGBEVEL-UHFFFAOYSA-N
XLogP2.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081738) is 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is Cc1nnc2n(CCCCC(F)(F)F)c3c(c(=O)n12)CC(Br)=N3.
What is the InChIKey of 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is OLGBWJIFGBEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N5O/c1-7-19-20-12-21(5-3-2-4-13(15,16)17)10-8(6-9(14)18-10)11(23)22(7)12/h2-6H2,1H3.
What are the key properties of 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 392.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-methyl-8-(5,5,5-trifluoropentyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).