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

C16H19N3O — CID 3155811

IUPAC1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1
InChIInChI=1S/C16H19N3O/c1-11(20)19-15(13-5-3-2-4-6-13)16-14(17-19)12-7-9-18(16)10-8-12/h2-6,12,15-16H,7-10H2,1H3
InChIKeyCJZPAMDCZNRDRJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.04
Rot. Bonds1

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

1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone (PubChem CID 3155811) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
PubChem CID3155811
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1
InChIInChI=1S/C16H19N3O/c1-11(20)19-15(13-5-3-2-4-6-13)16-14(17-19)12-7-9-18(16)10-8-12/h2-6,12,15-16H,7-10H2,1H3
InChIKeyCJZPAMDCZNRDRJ-UHFFFAOYSA-N
XLogP2.04
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The IUPAC name of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone (CID 3155811) is 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone.
What is the SMILES notation for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The canonical SMILES for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone is CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The InChIKey is CJZPAMDCZNRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11(20)19-15(13-5-3-2-4-6-13)16-14(17-19)12-7-9-18(16)10-8-12/h2-6,12,15-16H,7-10H2,1H3.
What are the key properties of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone has a molecular weight of 269.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone is sourced from PubChem (CID 3155811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).