12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C22H16BrFN4O2 — CID 155433881

IUPAC12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(F)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C22H16BrFN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2
InChIKeyXDPZUKWHXPFQGC-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.59
Rot. Bonds2

About 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155433881) has the molecular formula C22H16BrFN4O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155433881
Molecular FormulaC22H16BrFN4O2
Molecular Weight467.30 g/mol
Exact Mass466.04
IUPAC Name12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(F)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C22H16BrFN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2
InChIKeyXDPZUKWHXPFQGC-UHFFFAOYSA-N
XLogP3.59
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155433881) is 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.
What is the InChIKey of 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is XDPZUKWHXPFQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2.
What are the key properties of 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 467.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155433881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).