5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H11BrFN3O3 — CID 91632579

IUPAC5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc(Br)o1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C16H11BrFN3O3/c17-13-3-2-12(24-13)16(23)20-6-5-11-10(8-20)15(22)21-7-9(18)1-4-14(21)19-11/h1-4,7H,5-6,8H2
InChIKeyNXZOUYLMQCWHMQ-UHFFFAOYSA-N
MW392.18 g/mol
LogP2.39
Rot. Bonds1

About 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632579) has the molecular formula C16H11BrFN3O3 and a molecular weight of 392.18 g/mol. Its IUPAC name is 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632579
Molecular FormulaC16H11BrFN3O3
Molecular Weight392.18 g/mol
Exact Mass391.00
IUPAC Name5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccc(Br)o1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C16H11BrFN3O3/c17-13-3-2-12(24-13)16(23)20-6-5-11-10(8-20)15(22)21-7-9(18)1-4-14(21)19-11/h1-4,7H,5-6,8H2
InChIKeyNXZOUYLMQCWHMQ-UHFFFAOYSA-N
XLogP2.39
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632579) is 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccc(Br)o1)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is NXZOUYLMQCWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O3/c17-13-3-2-12(24-13)16(23)20-6-5-11-10(8-20)15(22)21-7-9(18)1-4-14(21)19-11/h1-4,7H,5-6,8H2.
What are the key properties of 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 392.18 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromofuran-2-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).