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

C18H21N3O2 — CID 4605609

IUPAC5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(C1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C18H21N3O2/c22-17(13-6-2-1-3-7-13)20-11-9-15-14(12-20)18(23)21-10-5-4-8-16(21)19-15/h4-5,8,10,13H,1-3,6-7,9,11-12H2
InChIKeyPBWNVPSYSVXMON-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.16
Rot. Bonds1

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

5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4605609) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4605609
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(C1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C18H21N3O2/c22-17(13-6-2-1-3-7-13)20-11-9-15-14(12-20)18(23)21-10-5-4-8-16(21)19-15/h4-5,8,10,13H,1-3,6-7,9,11-12H2
InChIKeyPBWNVPSYSVXMON-UHFFFAOYSA-N
XLogP2.16
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4605609) is 5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(C1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is PBWNVPSYSVXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(13-6-2-1-3-7-13)20-11-9-15-14(12-20)18(23)21-10-5-4-8-16(21)19-15/h4-5,8,10,13H,1-3,6-7,9,11-12H2.
What are the key properties of 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4605609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).