2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate

C23H24FN3O2 — CID 3059824

IUPAC2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2/c24-17-7-5-16(6-8-17)23(28)29-12-11-26-9-10-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2
InChIKeyOCOSLRIVXWWTDJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.21
Rot. Bonds4

About 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate

2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate (PubChem CID 3059824) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate
PubChem CID3059824
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2/c24-17-7-5-16(6-8-17)23(28)29-12-11-26-9-10-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2
InChIKeyOCOSLRIVXWWTDJ-UHFFFAOYSA-N
XLogP3.21
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate?
The IUPAC name of 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate (CID 3059824) is 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate?
The canonical SMILES for 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate is O=C(OCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1.
What is the InChIKey of 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate?
The InChIKey is OCOSLRIVXWWTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-17-7-5-16(6-8-17)23(28)29-12-11-26-9-10-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2.
What are the key properties of 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate?
2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate has a molecular weight of 393.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate is sourced from PubChem (CID 3059824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).