5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one

C21H15N3O2 — CID 44537045

IUPAC5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one
SMILESCOc1ccc2c(ccc3c2ncc2c(=O)n(-c4ccccc4)[nH]c23)c1
InChIInChI=1S/C21H15N3O2/c1-26-15-8-10-16-13(11-15)7-9-17-19(16)22-12-18-20(17)23-24(21(18)25)14-5-3-2-4-6-14/h2-12,23H,1H3
InChIKeyQWVXYTFGAMCFRE-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.03
Rot. Bonds2

About 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one

5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one (PubChem CID 44537045) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one.

Molecular Properties

Compound Name5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one
PubChem CID44537045
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one
SMILESCOc1ccc2c(ccc3c2ncc2c(=O)n(-c4ccccc4)[nH]c23)c1
InChIInChI=1S/C21H15N3O2/c1-26-15-8-10-16-13(11-15)7-9-17-19(16)22-12-18-20(17)23-24(21(18)25)14-5-3-2-4-6-14/h2-12,23H,1H3
InChIKeyQWVXYTFGAMCFRE-UHFFFAOYSA-N
XLogP4.03
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-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-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one?
The IUPAC name of 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one (CID 44537045) is 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one.
What is the SMILES notation for 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one?
The canonical SMILES for 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one is COc1ccc2c(ccc3c2ncc2c(=O)n(-c4ccccc4)[nH]c23)c1.
What is the InChIKey of 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one?
The InChIKey is QWVXYTFGAMCFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-15-8-10-16-13(11-15)7-9-17-19(16)22-12-18-20(17)23-24(21(18)25)14-5-3-2-4-6-14/h2-12,23H,1H3.
What are the key properties of 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one?
5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one has a molecular weight of 341.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-13-phenyl-12,13,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,10,15-heptaen-14-one is sourced from PubChem (CID 44537045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).