ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate

C18H16F3N3O2 — CID 2884353

IUPACethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate
SMILESCCOC(=O)c1cnn2c1NC1=C(CCc3ccccc31)C2C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c1-2-26-17(25)13-9-22-24-15(18(19,20)21)12-8-7-10-5-3-4-6-11(10)14(12)23-16(13)24/h3-6,9,15,23H,2,7-8H2,1H3
InChIKeyXANNLDUDVLCJAA-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.95
Rot. Bonds2

About ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate

ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate (PubChem CID 2884353) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate
PubChem CID2884353
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Nameethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate
SMILESCCOC(=O)c1cnn2c1NC1=C(CCc3ccccc31)C2C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c1-2-26-17(25)13-9-22-24-15(18(19,20)21)12-8-7-10-5-3-4-6-11(10)14(12)23-16(13)24/h3-6,9,15,23H,2,7-8H2,1H3
InChIKeyXANNLDUDVLCJAA-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate?
The IUPAC name of ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate (CID 2884353) is ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate.
What is the SMILES notation for ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate?
The canonical SMILES for ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate is CCOC(=O)c1cnn2c1NC1=C(CCc3ccccc31)C2C(F)(F)F.
What is the InChIKey of ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate?
The InChIKey is XANNLDUDVLCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-2-26-17(25)13-9-22-24-15(18(19,20)21)12-8-7-10-5-3-4-6-11(10)14(12)23-16(13)24/h3-6,9,15,23H,2,7-8H2,1H3.
What are the key properties of ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate?
ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-15-carboxylate is sourced from PubChem (CID 2884353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).