4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H14F3N5O4 — CID 43864375

IUPAC4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc(OC)c1OC
InChIInChI=1S/C18H14F3N5O4/c1-28-12-6-9(7-13(29-2)14(12)30-3)25-5-4-11-10(15(25)27)8-22-17-23-16(18(19,20)21)24-26(11)17/h4-8H,1-3H3
InChIKeyXNMNNEFEFPWERE-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.47
Rot. Bonds4

About 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864375) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864375
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Name4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc(OC)c1OC
InChIInChI=1S/C18H14F3N5O4/c1-28-12-6-9(7-13(29-2)14(12)30-3)25-5-4-11-10(15(25)27)8-22-17-23-16(18(19,20)21)24-26(11)17/h4-8H,1-3H3
InChIKeyXNMNNEFEFPWERE-UHFFFAOYSA-N
XLogP2.47
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-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-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864375) is 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1cc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc(OC)c1OC.
What is the InChIKey of 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XNMNNEFEFPWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c1-28-12-6-9(7-13(29-2)14(12)30-3)25-5-4-11-10(15(25)27)8-22-17-23-16(18(19,20)21)24-26(11)17/h4-8H,1-3H3.
What are the key properties of 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 421.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).