4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C12H13F3N6O — CID 155397829

IUPAC4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)NCCCO2
InChIInChI=1S/C12H13F3N6O/c1-6-8-10(21-20-6)22-4-2-3-16-9-7(12(13,14)15)5-17-11(18-8)19-9/h5H,2-4H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyHVVRTKLMXZICBY-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.46
Rot. Bonds

About 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 155397829) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID155397829
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)NCCCO2
InChIInChI=1S/C12H13F3N6O/c1-6-8-10(21-20-6)22-4-2-3-16-9-7(12(13,14)15)5-17-11(18-8)19-9/h5H,2-4H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyHVVRTKLMXZICBY-UHFFFAOYSA-N
XLogP2.46
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 155397829) is 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)NCCCO2.
What is the InChIKey of 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is HVVRTKLMXZICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-6-8-10(21-20-6)22-4-2-3-16-9-7(12(13,14)15)5-17-11(18-8)19-9/h5H,2-4H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 314.27 g/mol, XLogP of 2.46, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 155397829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).