4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

C20H15N3O2 — CID 25064951

IUPAC4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cc1
InChIInChI=1S/C20H15N3O2/c1-25-13-5-2-11(3-6-13)16-8-15-12(9-21-16)4-7-14-18-17(23-19(14)15)10-22-20(18)24/h2-9,23H,10H2,1H3,(H,22,24)
InChIKeyOXLLUQHZXBFXCC-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.64
Rot. Bonds2

About 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (PubChem CID 25064951) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
PubChem CID25064951
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cc1
InChIInChI=1S/C20H15N3O2/c1-25-13-5-2-11(3-6-13)16-8-15-12(9-21-16)4-7-14-18-17(23-19(14)15)10-22-20(18)24/h2-9,23H,10H2,1H3,(H,22,24)
InChIKeyOXLLUQHZXBFXCC-UHFFFAOYSA-N
XLogP3.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The IUPAC name of 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (CID 25064951) is 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The InChIKey is OXLLUQHZXBFXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-25-13-5-2-11(3-6-13)16-8-15-12(9-21-16)4-7-14-18-17(23-19(14)15)10-22-20(18)24/h2-9,23H,10H2,1H3,(H,22,24).
What are the key properties of 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one has a molecular weight of 329.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is sourced from PubChem (CID 25064951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).