11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C20H21FN4O2 — CID 118262586

IUPAC11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(OCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H21FN4O2/c1-24-10-8-16-18(20(24)26)15-6-7-17(23-19(15)25(16)2)22-13-4-3-5-14(12-13)27-11-9-21/h3-7,12H,8-11H2,1-2H3,(H,22,23)
InChIKeyWJZOQTIMWTWSGI-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.29
Rot. Bonds5

About 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262586) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262586
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(OCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H21FN4O2/c1-24-10-8-16-18(20(24)26)15-6-7-17(23-19(15)25(16)2)22-13-4-3-5-14(12-13)27-11-9-21/h3-7,12H,8-11H2,1-2H3,(H,22,23)
InChIKeyWJZOQTIMWTWSGI-UHFFFAOYSA-N
XLogP3.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262586) is 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(Nc4cccc(OCCF)c4)nc3n2C)C1=O.
What is the InChIKey of 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is WJZOQTIMWTWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-24-10-8-16-18(20(24)26)15-6-7-17(23-19(15)25(16)2)22-13-4-3-5-14(12-13)27-11-9-21/h3-7,12H,8-11H2,1-2H3,(H,22,23).
What are the key properties of 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 368.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).