3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

C21H26FN3 — CID 67015309

IUPAC3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESCC1=CCC(C)C2C1=NCC1=C3C(CCC1C)C1=CNCC(F)=C1N32
InChIInChI=1S/C21H26FN3/c1-11-6-7-14-16-8-23-10-17(22)21(16)25-19-13(3)5-4-12(2)18(19)24-9-15(11)20(14)25/h4,8,11,13-14,19,23H,5-7,9-10H2,1-3H3
InChIKeyHMZGYGIRBPBSAJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.08
Rot. Bonds

About 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene

3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (PubChem CID 67015309) has the molecular formula C21H26FN3 and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.

Molecular Properties

Compound Name3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
PubChem CID67015309
Molecular FormulaC21H26FN3
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
SMILESCC1=CCC(C)C2C1=NCC1=C3C(CCC1C)C1=CNCC(F)=C1N32
InChIInChI=1S/C21H26FN3/c1-11-6-7-14-16-8-23-10-17(22)21(16)25-19-13(3)5-4-12(2)18(19)24-9-15(11)20(14)25/h4,8,11,13-14,19,23H,5-7,9-10H2,1-3H3
InChIKeyHMZGYGIRBPBSAJ-UHFFFAOYSA-N
XLogP4.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The IUPAC name of 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene (CID 67015309) is 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene.
What is the SMILES notation for 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The canonical SMILES for 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is CC1=CCC(C)C2C1=NCC1=C3C(CCC1C)C1=CNCC(F)=C1N32.
What is the InChIKey of 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
The InChIKey is HMZGYGIRBPBSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3/c1-11-6-7-14-16-8-23-10-17(22)21(16)25-19-13(3)5-4-12(2)18(19)24-9-15(11)20(14)25/h4,8,11,13-14,19,23H,5-7,9-10H2,1-3H3.
What are the key properties of 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene?
3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene has a molecular weight of 339.46 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-11,16,19-trimethyl-1,5,14-triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene is sourced from PubChem (CID 67015309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).