4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H16N6O2 — CID 135455876

IUPAC4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccccc1OCc1cccc(-c2nc3c4cn[nH]c4ncn3n2)c1
InChIInChI=1S/C20H16N6O2/c1-27-16-7-2-3-8-17(16)28-11-13-5-4-6-14(9-13)18-23-20-15-10-22-24-19(15)21-12-26(20)25-18/h2-10,12H,11H2,1H3,(H,22,24)
InChIKeyIWMHUPIQMCBVAC-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.26
Rot. Bonds5

About 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135455876) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135455876
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccccc1OCc1cccc(-c2nc3c4cn[nH]c4ncn3n2)c1
InChIInChI=1S/C20H16N6O2/c1-27-16-7-2-3-8-17(16)28-11-13-5-4-6-14(9-13)18-23-20-15-10-22-24-19(15)21-12-26(20)25-18/h2-10,12H,11H2,1H3,(H,22,24)
InChIKeyIWMHUPIQMCBVAC-UHFFFAOYSA-N
XLogP3.26
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135455876) is 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccccc1OCc1cccc(-c2nc3c4cn[nH]c4ncn3n2)c1.
What is the InChIKey of 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IWMHUPIQMCBVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-27-16-7-2-3-8-17(16)28-11-13-5-4-6-14(9-13)18-23-20-15-10-22-24-19(15)21-12-26(20)25-18/h2-10,12H,11H2,1H3,(H,22,24).
What are the key properties of 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 372.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).