15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one

C18H13N3O — CID 57452343

IUPAC15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
SMILESO=C1NCC(C2=CC=C2)c2[nH]c3c(ccc4cnccc43)c21
InChIInChI=1S/C18H13N3O/c22-18-15-13-5-4-11-8-19-7-6-12(11)16(13)21-17(15)14(9-20-18)10-2-1-3-10/h1-8,14,21H,9H2,(H,20,22)
InChIKeyTWQZWUCXISRYPL-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.04
Rot. Bonds1

About 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one

15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one (PubChem CID 57452343) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one.

Molecular Properties

Compound Name15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
PubChem CID57452343
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
SMILESO=C1NCC(C2=CC=C2)c2[nH]c3c(ccc4cnccc43)c21
InChIInChI=1S/C18H13N3O/c22-18-15-13-5-4-11-8-19-7-6-12(11)16(13)21-17(15)14(9-20-18)10-2-1-3-10/h1-8,14,21H,9H2,(H,20,22)
InChIKeyTWQZWUCXISRYPL-UHFFFAOYSA-N
XLogP3.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-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 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The IUPAC name of 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one (CID 57452343) is 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one.
What is the SMILES notation for 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The canonical SMILES for 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one is O=C1NCC(C2=CC=C2)c2[nH]c3c(ccc4cnccc43)c21.
What is the InChIKey of 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
The InChIKey is TWQZWUCXISRYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c22-18-15-13-5-4-11-8-19-7-6-12(11)16(13)21-17(15)14(9-20-18)10-2-1-3-10/h1-8,14,21H,9H2,(H,20,22).
What are the key properties of 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one?
15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one has a molecular weight of 287.32 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(cyclobutadienyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one is sourced from PubChem (CID 57452343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).