3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

C23H22FN3O2 — CID 30132619

IUPAC3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESO=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-8-1-2-9-20(19)25-11-13-26(14-12-25)23(29)18-15-27-10-4-6-16-5-3-7-17(21(16)27)22(18)28/h1-3,5,7-9,15H,4,6,10-14H2
InChIKeyJTNIFOQKMYNWMD-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.05
Rot. Bonds2

About 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (PubChem CID 30132619) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
PubChem CID30132619
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESO=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-8-1-2-9-20(19)25-11-13-26(14-12-25)23(29)18-15-27-10-4-6-16-5-3-7-17(21(16)27)22(18)28/h1-3,5,7-9,15H,4,6,10-14H2
InChIKeyJTNIFOQKMYNWMD-UHFFFAOYSA-N
XLogP3.05
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The IUPAC name of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (CID 30132619) is 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.
What is the SMILES notation for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The canonical SMILES for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The InChIKey is JTNIFOQKMYNWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-19-8-1-2-9-20(19)25-11-13-26(14-12-25)23(29)18-15-27-10-4-6-16-5-3-7-17(21(16)27)22(18)28/h1-3,5,7-9,15H,4,6,10-14H2.
What are the key properties of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one has a molecular weight of 391.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 30132619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).