13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C21H23F3N6O3 — CID 53311298

IUPAC13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCCN1CCOc2c(NC3CCOCC3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21
InChIInChI=1S/C21H23F3N6O3/c1-2-29-8-11-32-17-16(29)20-27-26-19(13-4-3-5-15(12-13)33-21(22,23)24)30(20)28-18(17)25-14-6-9-31-10-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,25,28)
InChIKeyFHXUELVRHQHSPJ-UHFFFAOYSA-N
MW464.45 g/mol
LogP3.50
Rot. Bonds5

About 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 53311298) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID53311298
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCCN1CCOc2c(NC3CCOCC3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21
InChIInChI=1S/C21H23F3N6O3/c1-2-29-8-11-32-17-16(29)20-27-26-19(13-4-3-5-15(12-13)33-21(22,23)24)30(20)28-18(17)25-14-6-9-31-10-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,25,28)
InChIKeyFHXUELVRHQHSPJ-UHFFFAOYSA-N
XLogP3.50
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 53311298) is 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CCN1CCOc2c(NC3CCOCC3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21.
What is the InChIKey of 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is FHXUELVRHQHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-2-29-8-11-32-17-16(29)20-27-26-19(13-4-3-5-15(12-13)33-21(22,23)24)30(20)28-18(17)25-14-6-9-31-10-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,25,28).
What are the key properties of 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 464.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 53311298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).