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

C18H14ClN3O2 — CID 91632433

IUPAC5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1Cl)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C18H14ClN3O2/c19-14-6-2-1-5-12(14)17(23)21-10-8-15-13(11-21)18(24)22-9-4-3-7-16(22)20-15/h1-7,9H,8,10-11H2
InChIKeyOGFVMJYKYQDDOE-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.55
Rot. Bonds1

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

5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632433) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632433
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1Cl)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C18H14ClN3O2/c19-14-6-2-1-5-12(14)17(23)21-10-8-15-13(11-21)18(24)22-9-4-3-7-16(22)20-15/h1-7,9H,8,10-11H2
InChIKeyOGFVMJYKYQDDOE-UHFFFAOYSA-N
XLogP2.55
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632433) is 5-(2-chlorobenzoyl)-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-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccccc1Cl)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is OGFVMJYKYQDDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c19-14-6-2-1-5-12(14)17(23)21-10-8-15-13(11-21)18(24)22-9-4-3-7-16(22)20-15/h1-7,9H,8,10-11H2.
What are the key properties of 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 339.78 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).