2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H14F3N3O3 — CID 139946262

IUPAC2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4ccccc4OC(F)(F)F)o3)nc3cccc1c32
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-7-2-1-4-12(16)15-8-9-17(29-15)19-26-14-6-3-5-13-18(14)27(19)11-10-25-20(13)28/h1-9H,10-11H2,(H,25,28)
InChIKeyPNGKTUCPPRUFGT-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.61
Rot. Bonds3

About 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946262) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946262
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4ccccc4OC(F)(F)F)o3)nc3cccc1c32
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-7-2-1-4-12(16)15-8-9-17(29-15)19-26-14-6-3-5-13-18(14)27(19)11-10-25-20(13)28/h1-9H,10-11H2,(H,25,28)
InChIKeyPNGKTUCPPRUFGT-UHFFFAOYSA-N
XLogP4.61
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946262) is 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4ccccc4OC(F)(F)F)o3)nc3cccc1c32.
What is the InChIKey of 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is PNGKTUCPPRUFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c22-21(23,24)30-16-7-2-1-4-12(16)15-8-9-17(29-15)19-26-14-6-3-5-13-18(14)27(19)11-10-25-20(13)28/h1-9H,10-11H2,(H,25,28).
What are the key properties of 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 413.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).