6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C17H13FN4 — CID 4774984

IUPAC6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C17H13FN4/c1-10-9-11(2)20-16-15(10)17-19-8-7-14(22(17)21-16)12-3-5-13(18)6-4-12/h3-9H,1-2H3
InChIKeyOHZVQEXXSVNFCX-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.70
Rot. Bonds1

About 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 4774984) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID4774984
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C17H13FN4/c1-10-9-11(2)20-16-15(10)17-19-8-7-14(22(17)21-16)12-3-5-13(18)6-4-12/h3-9H,1-2H3
InChIKeyOHZVQEXXSVNFCX-UHFFFAOYSA-N
XLogP3.70
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 4774984) is 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)c2c(n1)nn1c(-c3ccc(F)cc3)ccnc21.
What is the InChIKey of 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is OHZVQEXXSVNFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c1-10-9-11(2)20-16-15(10)17-19-8-7-14(22(17)21-16)12-3-5-13(18)6-4-12/h3-9H,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 292.32 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 4774984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).