1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone

C22H24FN5O — CID 16668280

IUPAC1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c3c(nc4c(-c5ccc(F)cc5)c(C)nn24)CCC3)CC1
InChIInChI=1S/C22H24FN5O/c1-14-20(16-6-8-17(23)9-7-16)21-24-19-5-3-4-18(19)22(28(21)25-14)27-12-10-26(11-13-27)15(2)29/h6-9H,3-5,10-13H2,1-2H3
InChIKeyWGEDATYPFZWJHK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.00
Rot. Bonds2

About 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone

1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone (PubChem CID 16668280) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
PubChem CID16668280
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c3c(nc4c(-c5ccc(F)cc5)c(C)nn24)CCC3)CC1
InChIInChI=1S/C22H24FN5O/c1-14-20(16-6-8-17(23)9-7-16)21-24-19-5-3-4-18(19)22(28(21)25-14)27-12-10-26(11-13-27)15(2)29/h6-9H,3-5,10-13H2,1-2H3
InChIKeyWGEDATYPFZWJHK-UHFFFAOYSA-N
XLogP3.00
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone (CID 16668280) is 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c3c(nc4c(-c5ccc(F)cc5)c(C)nn24)CCC3)CC1.
What is the InChIKey of 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone?
The InChIKey is WGEDATYPFZWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14-20(16-6-8-17(23)9-7-16)21-24-19-5-3-4-18(19)22(28(21)25-14)27-12-10-26(11-13-27)15(2)29/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone?
1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16668280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).