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

C27H20N4O3 — CID 1386426

IUPAC4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIInChI=1S/C27H20N4O3/c1-32-20-12-14-21(15-13-20)33-16-22-29-26-24-23(18-8-4-2-5-9-18)25(19-10-6-3-7-11-19)34-27(24)28-17-31(26)30-22/h2-15,17H,16H2,1H3
InChIKeyBNGHWHDICIRVOH-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.79
Rot. Bonds6

About 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-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-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1386426) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-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-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1386426
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIInChI=1S/C27H20N4O3/c1-32-20-12-14-21(15-13-20)33-16-22-29-26-24-23(18-8-4-2-5-9-18)25(19-10-6-3-7-11-19)34-27(24)28-17-31(26)30-22/h2-15,17H,16H2,1H3
InChIKeyBNGHWHDICIRVOH-UHFFFAOYSA-N
XLogP5.79
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-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-diphenyl-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-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1386426) is 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-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-diphenyl-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-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1.
What is the InChIKey of 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BNGHWHDICIRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-32-20-12-14-21(15-13-20)33-16-22-29-26-24-23(18-8-4-2-5-9-18)25(19-10-6-3-7-11-19)34-27(24)28-17-31(26)30-22/h2-15,17H,16H2,1H3.
What are the key properties of 4-[(4-methoxyphenoxy)methyl]-11,12-diphenyl-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-diphenyl-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 448.48 g/mol, XLogP of 5.79, 6 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-diphenyl-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 1386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).