5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

C21H16N4O3 — CID 30466256

IUPAC5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESCOc1ccc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c(OC)c1
InChIInChI=1S/C21H16N4O3/c1-27-13-7-8-18(19(11-13)28-2)24-10-9-16-14(20(24)26)12-22-21-23-15-5-3-4-6-17(15)25(16)21/h3-12H,1-2H3
InChIKeyKRYOOCYFXJVVJF-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.20
Rot. Bonds3

About 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (PubChem CID 30466256) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
PubChem CID30466256
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESCOc1ccc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c(OC)c1
InChIInChI=1S/C21H16N4O3/c1-27-13-7-8-18(19(11-13)28-2)24-10-9-16-14(20(24)26)12-22-21-23-15-5-3-4-6-17(15)25(16)21/h3-12H,1-2H3
InChIKeyKRYOOCYFXJVVJF-UHFFFAOYSA-N
XLogP3.20
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-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-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (CID 30466256) is 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is COc1ccc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The InChIKey is KRYOOCYFXJVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-27-13-7-8-18(19(11-13)28-2)24-10-9-16-14(20(24)26)12-22-21-23-15-5-3-4-6-17(15)25(16)21/h3-12H,1-2H3.
What are the key properties of 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one has a molecular weight of 372.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is sourced from PubChem (CID 30466256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).