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

C20H21N3O — CID 15944821

IUPAC1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12
InChIInChI=1S/C20H21N3O/c1-13(24)23-19(17-8-4-6-14-5-2-3-7-16(14)17)20-18(21-23)15-9-11-22(20)12-10-15/h2-8,15,19-20H,9-12H2,1H3
InChIKeyQUXVSCXJWBFGNN-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.19
Rot. Bonds1

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

1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone (PubChem CID 15944821) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
PubChem CID15944821
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12
InChIInChI=1S/C20H21N3O/c1-13(24)23-19(17-8-4-6-14-5-2-3-7-16(14)17)20-18(21-23)15-9-11-22(20)12-10-15/h2-8,15,19-20H,9-12H2,1H3
InChIKeyQUXVSCXJWBFGNN-UHFFFAOYSA-N
XLogP3.19
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-fluorophenyl)-3,3a,6,7-tetrahydro-4,7-ethanopyrazolo[4,3-b]pyridin-2(5H)-yl]ethanone
CID 3155812
1-(3-Phenyl-1,4,5-triaza-tricyclo[5.2.2.0*2,6*]undec-5-en-4-yl)-ethanone
CID 3155811
3-(4-Methylphenyl)-2-propionyl-2,3,3a,5,6,7-hexahydro-4,7-ethanopyrazolo[4,3-b]pyridine
CID 15944681
1-(4,5-Dihydro-5-(naphth-2-yl)-3-(naphth-1-yl)-1Hpyrazol-1-yl)ethanone
CID 53319681
1-[5-Naphthalen-2-yl-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168281878
1-[3-Naphthalen-2-yl-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168288221
2-Acetyl-3-(4-methylphenyl)-2,3,3a,5,6,7-hexahydro-4,7-ethanopyrazolo[4,3-b]pyridine
CID 15944682
1-(5-Naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
1-[3-(3-fluorophenyl)-3,3a,6,7-tetrahydro-4,7-ethanopyrazolo[4,3-b]pyridin-2(5H)-yl]ethanone
CID 2959267
3-(4-Fluorophenyl)-4-propionyl-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-ene
CID 2959482
1-(3-Phenyl-1,4,5-triaza-tricyclo[5.2.2.0*2,6*]undec-5-en-4-yl)-propan-1-one
CID 3155813
1-[5-Naphthalen-1-yl-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168280656

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The IUPAC name of 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone (CID 15944821) is 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone.
What is the SMILES notation for 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The canonical SMILES for 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone is CC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12.
What is the InChIKey of 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
The InChIKey is QUXVSCXJWBFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13(24)23-19(17-8-4-6-14-5-2-3-7-16(14)17)20-18(21-23)15-9-11-22(20)12-10-15/h2-8,15,19-20H,9-12H2,1H3.
What are the key properties of 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone?
1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone has a molecular weight of 319.41 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)ethanone is sourced from PubChem (CID 15944821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).