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

C18H16F2N4O2 — CID 118262811

IUPAC11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESO=C1NCCc2[nH]c3nc(Nc4ccc(OCCF)c(F)c4)ccc3c21
InChIInChI=1S/C18H16F2N4O2/c19-6-8-26-14-3-1-10(9-12(14)20)22-15-4-2-11-16-13(23-17(11)24-15)5-7-21-18(16)25/h1-4,9H,5-8H2,(H,21,25)(H2,22,23,24)
InChIKeyOOCUCFHWLNXONW-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.08
Rot. Bonds5

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

11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262811) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262811
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESO=C1NCCc2[nH]c3nc(Nc4ccc(OCCF)c(F)c4)ccc3c21
InChIInChI=1S/C18H16F2N4O2/c19-6-8-26-14-3-1-10(9-12(14)20)22-15-4-2-11-16-13(23-17(11)24-15)5-7-21-18(16)25/h1-4,9H,5-8H2,(H,21,25)(H2,22,23,24)
InChIKeyOOCUCFHWLNXONW-UHFFFAOYSA-N
XLogP3.08
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-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-fluoro-4-(2-fluoroethoxy)anilino]-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-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262811) is 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-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-fluoro-4-(2-fluoroethoxy)anilino]-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-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is O=C1NCCc2[nH]c3nc(Nc4ccc(OCCF)c(F)c4)ccc3c21.
What is the InChIKey of 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is OOCUCFHWLNXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c19-6-8-26-14-3-1-10(9-12(14)20)22-15-4-2-11-16-13(23-17(11)24-15)5-7-21-18(16)25/h1-4,9H,5-8H2,(H,21,25)(H2,22,23,24).
What are the key properties of 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 358.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).