2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C11H8BrFN2O — CID 141026473

IUPAC2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CCNc2c(Br)[nH]c3cc(F)cc1c23
InChIInChI=1S/C11H8BrFN2O/c12-11-10-9-6(8(16)1-2-14-10)3-5(13)4-7(9)15-11/h3-4,14-15H,1-2H2
InChIKeyFFRRZBCVMKTWHA-UHFFFAOYSA-N
MW283.10 g/mol
LogP3.07
Rot. Bonds

About 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 141026473) has the molecular formula C11H8BrFN2O and a molecular weight of 283.10 g/mol. Its IUPAC name is 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID141026473
Molecular FormulaC11H8BrFN2O
Molecular Weight283.10 g/mol
Exact Mass281.98
IUPAC Name2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CCNc2c(Br)[nH]c3cc(F)cc1c23
InChIInChI=1S/C11H8BrFN2O/c12-11-10-9-6(8(16)1-2-14-10)3-5(13)4-7(9)15-11/h3-4,14-15H,1-2H2
InChIKeyFFRRZBCVMKTWHA-UHFFFAOYSA-N
XLogP3.07
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 141026473) is 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1CCNc2c(Br)[nH]c3cc(F)cc1c23.
What is the InChIKey of 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is FFRRZBCVMKTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O/c12-11-10-9-6(8(16)1-2-14-10)3-5(13)4-7(9)15-11/h3-4,14-15H,1-2H2.
What are the key properties of 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 283.10 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 141026473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).