11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene

C17H12FN3 — CID 22413738

IUPAC11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
SMILESFc1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1
InChIInChI=1S/C17H12FN3/c18-13-6-4-11(5-7-13)14-10-21-15-3-1-2-12-8-9-20(16(12)15)17(21)19-14/h1-7,10H,8-9H2
InChIKeyLGYXHDVMWRGCFB-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.65
Rot. Bonds1

About 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene

11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene (PubChem CID 22413738) has the molecular formula C17H12FN3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene.

Molecular Properties

Compound Name11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
PubChem CID22413738
Molecular FormulaC17H12FN3
Molecular Weight277.30 g/mol
Exact Mass277.10
IUPAC Name11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
SMILESFc1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1
InChIInChI=1S/C17H12FN3/c18-13-6-4-11(5-7-13)14-10-21-15-3-1-2-12-8-9-20(16(12)15)17(21)19-14/h1-7,10H,8-9H2
InChIKeyLGYXHDVMWRGCFB-UHFFFAOYSA-N
XLogP3.65
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The IUPAC name of 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene (CID 22413738) is 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene.
What is the SMILES notation for 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The canonical SMILES for 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene is Fc1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1.
What is the InChIKey of 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The InChIKey is LGYXHDVMWRGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3/c18-13-6-4-11(5-7-13)14-10-21-15-3-1-2-12-8-9-20(16(12)15)17(21)19-14/h1-7,10H,8-9H2.
What are the key properties of 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene has a molecular weight of 277.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene is sourced from PubChem (CID 22413738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).