12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H15F3N4O — CID 42630063

IUPAC12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(F)(F)F)n3c2n1
InChIInChI=1S/C19H15F3N4O/c1-10-16-11(2)24-17(12-6-4-5-7-13(12)19(20,21)22)26(16)18-14(23-10)8-9-15(25-18)27-3/h4-9H,1-3H3
InChIKeyOXQHUSMIVFYSJK-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.59
Rot. Bonds2

About 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42630063) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42630063
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(F)(F)F)n3c2n1
InChIInChI=1S/C19H15F3N4O/c1-10-16-11(2)24-17(12-6-4-5-7-13(12)19(20,21)22)26(16)18-14(23-10)8-9-15(25-18)27-3/h4-9H,1-3H3
InChIKeyOXQHUSMIVFYSJK-UHFFFAOYSA-N
XLogP4.59
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42630063) is 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(F)(F)F)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is OXQHUSMIVFYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-10-16-11(2)24-17(12-6-4-5-7-13(12)19(20,21)22)26(16)18-14(23-10)8-9-15(25-18)27-3/h4-9H,1-3H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 372.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42630063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).