1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

C16H19FN3O+ — CID 6965276

IUPAC1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc(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/p+1/t15-,16-/m1/s1
InChIKeyKGAVZTXMFMKHQW-HZPDHXFCSA-O
MW288.35 g/mol
LogP0.76
Rot. Bonds1

About 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 6965276) has the molecular formula C16H19FN3O+ and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID6965276
Molecular FormulaC16H19FN3O+
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc(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/p+1/t15-,16-/m1/s1
InChIKeyKGAVZTXMFMKHQW-HZPDHXFCSA-O
XLogP0.76
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 6965276) is 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is KGAVZTXMFMKHQW-HZPDHXFCSA-O. 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/p+1/t15-,16-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 288.35 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 6965276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).