5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C14H10F3N5O — CID 46882268

IUPAC5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C14H10F3N5O/c1-8-12-5-22-13(18-6-20-22)10-4-9(23-14(15,16)17)2-3-11(10)21(12)7-19-8/h2-4,6-7H,5H2,1H3
InChIKeyWCWBZWWIBIRQCZ-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.70
Rot. Bonds1

About 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 46882268) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID46882268
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C14H10F3N5O/c1-8-12-5-22-13(18-6-20-22)10-4-9(23-14(15,16)17)2-3-11(10)21(12)7-19-8/h2-4,6-7H,5H2,1H3
InChIKeyWCWBZWWIBIRQCZ-UHFFFAOYSA-N
XLogP2.70
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 46882268) is 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2.
What is the InChIKey of 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is WCWBZWWIBIRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c1-8-12-5-22-13(18-6-20-22)10-4-9(23-14(15,16)17)2-3-11(10)21(12)7-19-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 321.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 46882268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).