10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C12H7FN6O — CID 3072262

IUPAC10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3cccc(F)c3)cnn12
InChIInChI=1S/C12H7FN6O/c13-7-2-1-3-8(4-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKeyXFESEYGSHRIPFQ-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.90
Rot. Bonds1

About 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3072262) has the molecular formula C12H7FN6O and a molecular weight of 270.23 g/mol. Its IUPAC name is 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3072262
Molecular FormulaC12H7FN6O
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3cccc(F)c3)cnn12
InChIInChI=1S/C12H7FN6O/c13-7-2-1-3-8(4-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKeyXFESEYGSHRIPFQ-UHFFFAOYSA-N
XLogP0.90
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3072262) is 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is O=c1c2cn[nH]c2nc2n(-c3cccc(F)c3)cnn12.
What is the InChIKey of 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is XFESEYGSHRIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN6O/c13-7-2-1-3-8(4-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17).
What are the key properties of 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 270.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 3072262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).