6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C22H16N4O — CID 134695196

IUPAC6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc2c3cccnc3nn12
InChIInChI=1S/C22H16N4O/c1-27-20-12-6-5-10-16(20)19-14-18(15-8-3-2-4-9-15)24-22-17-11-7-13-23-21(17)25-26(19)22/h2-14H,1H3
InChIKeyFHHGLZVBIABOES-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.62
Rot. Bonds3

About 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 134695196) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID134695196
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc2c3cccnc3nn12
InChIInChI=1S/C22H16N4O/c1-27-20-12-6-5-10-16(20)19-14-18(15-8-3-2-4-9-15)24-22-17-11-7-13-23-21(17)25-26(19)22/h2-14H,1H3
InChIKeyFHHGLZVBIABOES-UHFFFAOYSA-N
XLogP4.62
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 134695196) is 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is COc1ccccc1-c1cc(-c2ccccc2)nc2c3cccnc3nn12.
What is the InChIKey of 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is FHHGLZVBIABOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-27-20-12-6-5-10-16(20)19-14-18(15-8-3-2-4-9-15)24-22-17-11-7-13-23-21(17)25-26(19)22/h2-14H,1H3.
What are the key properties of 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 352.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-4-phenyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 134695196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).