1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C17H20FN3O — CID 2959482

IUPAC1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O/c1-2-14(22)21-16(12-3-5-13(18)6-4-12)17-15(19-21)11-7-9-20(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3
InChIKeyBKPAVWMACJMYOK-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.57
Rot. Bonds2

About 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 2959482) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID2959482
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O/c1-2-14(22)21-16(12-3-5-13(18)6-4-12)17-15(19-21)11-7-9-20(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3
InChIKeyBKPAVWMACJMYOK-UHFFFAOYSA-N
XLogP2.57
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 2959482) is 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is BKPAVWMACJMYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-2-14(22)21-16(12-3-5-13(18)6-4-12)17-15(19-21)11-7-9-20(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 301.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 2959482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).