3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole

C19H15F3N6O2 — CID 46882462

IUPAC3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(OC(F)(F)F)cc2-3)on1
InChIInChI=1S/C19H15F3N6O2/c1-10-5-13(30-26-10)7-17-24-18-14-6-12(29-19(20,21)22)3-4-15(14)27-9-23-11(2)16(27)8-28(18)25-17/h3-6,9H,7-8H2,1-2H3
InChIKeyFVADWXKWYJAGND-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole

3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole (PubChem CID 46882462) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole
PubChem CID46882462
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(OC(F)(F)F)cc2-3)on1
InChIInChI=1S/C19H15F3N6O2/c1-10-5-13(30-26-10)7-17-24-18-14-6-12(29-19(20,21)22)3-4-15(14)27-9-23-11(2)16(27)8-28(18)25-17/h3-6,9H,7-8H2,1-2H3
InChIKeyFVADWXKWYJAGND-UHFFFAOYSA-N
XLogP3.59
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole (CID 46882462) is 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole is Cc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(OC(F)(F)F)cc2-3)on1.
What is the InChIKey of 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole?
The InChIKey is FVADWXKWYJAGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-10-5-13(30-26-10)7-17-24-18-14-6-12(29-19(20,21)22)3-4-15(14)27-9-23-11(2)16(27)8-28(18)25-17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole?
3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole has a molecular weight of 416.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[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-heptaen-10-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 46882462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).