4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C24H18F3N5O3 — CID 29139115

IUPAC4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4cccc(OC(F)(F)F)c4)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H18F3N5O3/c1-3-18-20(14-7-9-16(34-2)10-8-14)22-29-28-21-19(32(22)30-18)11-12-31(23(21)33)15-5-4-6-17(13-15)35-24(25,26)27/h4-13H,3H2,1-2H3
InChIKeyMJWKBFYJCQIQTH-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.57
Rot. Bonds5

About 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 29139115) has the molecular formula C24H18F3N5O3 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID29139115
Molecular FormulaC24H18F3N5O3
Molecular Weight481.43 g/mol
Exact Mass481.14
IUPAC Name4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4cccc(OC(F)(F)F)c4)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H18F3N5O3/c1-3-18-20(14-7-9-16(34-2)10-8-14)22-29-28-21-19(32(22)30-18)11-12-31(23(21)33)15-5-4-6-17(13-15)35-24(25,26)27/h4-13H,3H2,1-2H3
InChIKeyMJWKBFYJCQIQTH-UHFFFAOYSA-N
XLogP4.57
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 29139115) is 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(nnc3c(=O)n(-c4cccc(OC(F)(F)F)c4)ccc32)c1-c1ccc(OC)cc1.
What is the InChIKey of 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is MJWKBFYJCQIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3/c1-3-18-20(14-7-9-16(34-2)10-8-14)22-29-28-21-19(32(22)30-18)11-12-31(23(21)33)15-5-4-6-17(13-15)35-24(25,26)27/h4-13H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 481.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 29139115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).