11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C15H12FN3O — CID 804448

IUPAC11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCC2
InChIInChI=1S/C15H12FN3O/c16-10-6-4-9(5-7-10)13-8-14-17-12-3-1-2-11(12)15(20)19(14)18-13/h4-8,18H,1-3H2
InChIKeyQXJHPNFWLVDTJK-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.32
Rot. Bonds1

About 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 804448) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID804448
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCC2
InChIInChI=1S/C15H12FN3O/c16-10-6-4-9(5-7-10)13-8-14-17-12-3-1-2-11(12)15(20)19(14)18-13/h4-8,18H,1-3H2
InChIKeyQXJHPNFWLVDTJK-UHFFFAOYSA-N
XLogP2.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 804448) is 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCC2.
What is the InChIKey of 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is QXJHPNFWLVDTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c16-10-6-4-9(5-7-10)13-8-14-17-12-3-1-2-11(12)15(20)19(14)18-13/h4-8,18H,1-3H2.
What are the key properties of 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 269.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 804448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).