methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate

C17H12F3N3O2 — CID 702240

IUPACmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
SMILESCOC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3
InChIKeyLBEZGOKIWFFCDU-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.30
Rot. Bonds1

About methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate

methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate (PubChem CID 702240) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
PubChem CID702240
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
SMILESCOC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3
InChIKeyLBEZGOKIWFFCDU-UHFFFAOYSA-N
XLogP3.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The IUPAC name of methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate (CID 702240) is methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate.
What is the SMILES notation for methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The canonical SMILES for methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate is COC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.
What is the InChIKey of methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The InChIKey is LBEZGOKIWFFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate has a molecular weight of 347.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate is sourced from PubChem (CID 702240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).