5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H19N3O2 — CID 4289366

IUPAC5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC(C)CC(=O)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H19N3O2/c1-11(2)9-15(20)18-8-6-13-12(10-18)16(21)19-7-4-3-5-14(19)17-13/h3-5,7,11H,6,8-10H2,1-2H3
InChIKeyKDPYHFJRVVMLEQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.63
Rot. Bonds2

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

5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4289366) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4289366
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC(C)CC(=O)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H19N3O2/c1-11(2)9-15(20)18-8-6-13-12(10-18)16(21)19-7-4-3-5-14(19)17-13/h3-5,7,11H,6,8-10H2,1-2H3
InChIKeyKDPYHFJRVVMLEQ-UHFFFAOYSA-N
XLogP1.63
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4289366) is 5-(3-methylbutanoyl)-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-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is CC(C)CC(=O)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is KDPYHFJRVVMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(2)9-15(20)18-8-6-13-12(10-18)16(21)19-7-4-3-5-14(19)17-13/h3-5,7,11H,6,8-10H2,1-2H3.
What are the key properties of 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 285.35 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4289366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).