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

C16H18FN3O — CID 3155812

IUPAC1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3
InChIKeyKGAVZTXMFMKHQW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.18
Rot. Bonds1

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

1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 3155812) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID3155812
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3
InChIKeyKGAVZTXMFMKHQW-UHFFFAOYSA-N
XLogP2.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.18
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]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 3155812) is 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CC(=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]ethanone?
The InChIKey is KGAVZTXMFMKHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[3-(4-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 287.34 g/mol, XLogP of 2.18, 1 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]ethanone is sourced from PubChem (CID 3155812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).