5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C21H19N3O2 — CID 91818310

IUPAC5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESC/C(=C/c1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C21H19N3O2/c1-15(13-16-7-3-2-4-8-16)20(25)23-12-10-18-17(14-23)21(26)24-11-6-5-9-19(24)22-18/h2-9,11,13H,10,12,14H2,1H3/b15-13-
InChIKeyOVYOZTHLXXOZBY-SQFISAMPSA-N
MW345.40 g/mol
LogP2.68
Rot. Bonds2

About 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91818310) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91818310
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESC/C(=C/c1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C21H19N3O2/c1-15(13-16-7-3-2-4-8-16)20(25)23-12-10-18-17(14-23)21(26)24-11-6-5-9-19(24)22-18/h2-9,11,13H,10,12,14H2,1H3/b15-13-
InChIKeyOVYOZTHLXXOZBY-SQFISAMPSA-N
XLogP2.68
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91818310) is 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is C/C(=C/c1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is OVYOZTHLXXOZBY-SQFISAMPSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15(13-16-7-3-2-4-8-16)20(25)23-12-10-18-17(14-23)21(26)24-11-6-5-9-19(24)22-18/h2-9,11,13H,10,12,14H2,1H3/b15-13-.
What are the key properties of 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 345.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91818310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).