4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H16N4O3 — CID 4909192

IUPAC4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(OCc2nc3c4c(C)c(C)oc4ncn3n2)cc1
InChIInChI=1S/C17H16N4O3/c1-10-11(2)24-17-15(10)16-19-14(20-21(16)9-18-17)8-23-13-6-4-12(22-3)5-7-13/h4-7,9H,8H2,1-3H3
InChIKeyZKGFALIUDOEHDB-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.07
Rot. Bonds4

About 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4909192) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4909192
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(OCc2nc3c4c(C)c(C)oc4ncn3n2)cc1
InChIInChI=1S/C17H16N4O3/c1-10-11(2)24-17-15(10)16-19-14(20-21(16)9-18-17)8-23-13-6-4-12(22-3)5-7-13/h4-7,9H,8H2,1-3H3
InChIKeyZKGFALIUDOEHDB-UHFFFAOYSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[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-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4909192) is 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(OCc2nc3c4c(C)c(C)oc4ncn3n2)cc1.
What is the InChIKey of 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is ZKGFALIUDOEHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-11(2)24-17-15(10)16-19-14(20-21(16)9-18-17)8-23-13-6-4-12(22-3)5-7-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 324.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenoxy)methyl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4909192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).