2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C20H20FN3O3 — CID 171391475

IUPAC2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(OCCOCCF)cc3)nc3cccc1c32
InChIInChI=1S/C20H20FN3O3/c21-8-11-26-12-13-27-15-6-4-14(5-7-15)19-23-17-3-1-2-16-18(17)24(19)10-9-22-20(16)25/h1-7H,8-13H2,(H,22,25)
InChIKeySNXQBFWHLYJSJE-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 171391475) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID171391475
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(OCCOCCF)cc3)nc3cccc1c32
InChIInChI=1S/C20H20FN3O3/c21-8-11-26-12-13-27-15-6-4-14(5-7-15)19-23-17-3-1-2-16-18(17)24(19)10-9-22-20(16)25/h1-7H,8-13H2,(H,22,25)
InChIKeySNXQBFWHLYJSJE-UHFFFAOYSA-N
XLogP2.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 171391475) is 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-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-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(OCCOCCF)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is SNXQBFWHLYJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-8-11-26-12-13-27-15-6-4-14(5-7-15)19-23-17-3-1-2-16-18(17)24(19)10-9-22-20(16)25/h1-7H,8-13H2,(H,22,25).
What are the key properties of 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 369.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 171391475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).