1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone

C12H12FN3O — CID 114239261

IUPAC1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone
SMILESCC(=O)N1CCc2nc3ccc(F)cn3c2C1
InChIInChI=1S/C12H12FN3O/c1-8(17)15-5-4-10-11(7-15)16-6-9(13)2-3-12(16)14-10/h2-3,6H,4-5,7H2,1H3
InChIKeyHZFDTZLFDNBFSF-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.38
Rot. Bonds

About 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone

1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone (PubChem CID 114239261) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone.

Molecular Properties

Compound Name1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone
PubChem CID114239261
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone
SMILESCC(=O)N1CCc2nc3ccc(F)cn3c2C1
InChIInChI=1S/C12H12FN3O/c1-8(17)15-5-4-10-11(7-15)16-6-9(13)2-3-12(16)14-10/h2-3,6H,4-5,7H2,1H3
InChIKeyHZFDTZLFDNBFSF-UHFFFAOYSA-N
XLogP1.38
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone?
The IUPAC name of 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone (CID 114239261) is 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone.
What is the SMILES notation for 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone?
The canonical SMILES for 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone is CC(=O)N1CCc2nc3ccc(F)cn3c2C1.
What is the InChIKey of 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone?
The InChIKey is HZFDTZLFDNBFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8(17)15-5-4-10-11(7-15)16-6-9(13)2-3-12(16)14-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone?
1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone has a molecular weight of 233.25 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone is sourced from PubChem (CID 114239261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).