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

C13H15BrFN5O — CID 58081771

IUPAC5-bromo-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCCF)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C13H15BrFN5O/c1-8-17-18-13-19(6-4-2-3-5-15)11-9(7-10(14)16-11)12(21)20(8)13/h2-7H2,1H3
InChIKeyGAZDMCLGTNQYOL-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.32
Rot. Bonds5

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

5-bromo-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081771) has the molecular formula C13H15BrFN5O and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-bromo-8-(5-fluoropentyl)-12-methyl-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-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081771
Molecular FormulaC13H15BrFN5O
Molecular Weight356.20 g/mol
Exact Mass355.04
IUPAC Name5-bromo-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCc1nnc2n(CCCCCF)c3c(c(=O)n12)CC(Br)=N3
InChIInChI=1S/C13H15BrFN5O/c1-8-17-18-13-19(6-4-2-3-5-15)11-9(7-10(14)16-11)12(21)20(8)13/h2-7H2,1H3
InChIKeyGAZDMCLGTNQYOL-UHFFFAOYSA-N
XLogP2.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.32
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-8-(5-fluoropentyl)-12-methyl-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-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081771) is 5-bromo-8-(5-fluoropentyl)-12-methyl-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-8-(5-fluoropentyl)-12-methyl-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-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is Cc1nnc2n(CCCCCF)c3c(c(=O)n12)CC(Br)=N3.
What is the InChIKey of 5-bromo-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is GAZDMCLGTNQYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5O/c1-8-17-18-13-19(6-4-2-3-5-15)11-9(7-10(14)16-11)12(21)20(8)13/h2-7H2,1H3.
What are the key properties of 5-bromo-8-(5-fluoropentyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-8-(5-fluoropentyl)-12-methyl-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 356.20 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-(5-fluoropentyl)-12-methyl-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 58081771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).