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

C18H23N3O — CID 15944681

IUPAC1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1
InChIInChI=1S/C18H23N3O/c1-3-15(22)21-17(14-6-4-12(2)5-7-14)18-16(19-21)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3
InChIKeyLHNZJZXYTLIGEY-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.74
Rot. Bonds2

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

1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 15944681) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID15944681
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1
InChIInChI=1S/C18H23N3O/c1-3-15(22)21-17(14-6-4-12(2)5-7-14)18-16(19-21)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3
InChIKeyLHNZJZXYTLIGEY-UHFFFAOYSA-N
XLogP2.74
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 15944681) is 1-[3-(4-methylphenyl)-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-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is LHNZJZXYTLIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-15(22)21-17(14-6-4-12(2)5-7-14)18-16(19-21)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3.
What are the key properties of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 297.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 15944681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).