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

C20H21F3N6O3 — CID 53252518

IUPAC10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCOc2c1c(NC1CCOCC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C20H21F3N6O3/c1-28-7-10-31-16-15(28)17(24-13-5-8-30-9-6-13)27-29-18(25-26-19(16)29)12-3-2-4-14(11-12)32-20(21,22)23/h2-4,11,13H,5-10H2,1H3,(H,24,27)
InChIKeyDKFWOQOORFAKNT-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.11
Rot. Bonds4

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

10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 53252518) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID53252518
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCOc2c1c(NC1CCOCC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C20H21F3N6O3/c1-28-7-10-31-16-15(28)17(24-13-5-8-30-9-6-13)27-29-18(25-26-19(16)29)12-3-2-4-14(11-12)32-20(21,22)23/h2-4,11,13H,5-10H2,1H3,(H,24,27)
InChIKeyDKFWOQOORFAKNT-UHFFFAOYSA-N
XLogP3.11
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-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 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 53252518) is 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CN1CCOc2c1c(NC1CCOCC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is DKFWOQOORFAKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-28-7-10-31-16-15(28)17(24-13-5-8-30-9-6-13)27-29-18(25-26-19(16)29)12-3-2-4-14(11-12)32-20(21,22)23/h2-4,11,13H,5-10H2,1H3,(H,24,27).
What are the key properties of 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 450.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-N-(oxan-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 53252518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).