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

C18H11Cl2F3N4O — CID 42629822

IUPAC3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIInChI=1S/C18H11Cl2F3N4O/c1-8-14-15(18(21,22)23)26-16(10-7-9(19)3-4-11(10)20)27(14)17-12(24-8)5-6-13(25-17)28-2/h3-7H,1-2H3
InChIKeyIVUDESFQCKKLHE-UHFFFAOYSA-N
MW427.21 g/mol
LogP5.59
Rot. Bonds2

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

3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42629822) has the molecular formula C18H11Cl2F3N4O and a molecular weight of 427.21 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42629822
Molecular FormulaC18H11Cl2F3N4O
Molecular Weight427.21 g/mol
Exact Mass426.03
IUPAC Name3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIInChI=1S/C18H11Cl2F3N4O/c1-8-14-15(18(21,22)23)26-16(10-7-9(19)3-4-11(10)20)27(14)17-12(24-8)5-6-13(25-17)28-2/h3-7H,1-2H3
InChIKeyIVUDESFQCKKLHE-UHFFFAOYSA-N
XLogP5.59
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-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 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42629822) is 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-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 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(Cl)ccc4Cl)n3c2n1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is IVUDESFQCKKLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O/c1-8-14-15(18(21,22)23)26-16(10-7-9(19)3-4-11(10)20)27(14)17-12(24-8)5-6-13(25-17)28-2/h3-7H,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 427.21 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42629822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).