11-[4-fluoro-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

C20H20F2N4O2 — CID 118262607

IUPAC11-[4-fluoro-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(Nc4ccc(F)c(OCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H20F2N4O2/c1-25-9-7-15-18(20(25)27)13-4-6-17(24-19(13)26(15)2)23-12-3-5-14(22)16(11-12)28-10-8-21/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyFTLHGRMEBFSSNX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.43
Rot. Bonds5

About 11-[4-fluoro-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-[4-fluoro-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 118262607) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 11-[4-fluoro-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-[4-fluoro-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 CID118262607
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name11-[4-fluoro-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(Nc4ccc(F)c(OCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H20F2N4O2/c1-25-9-7-15-18(20(25)27)13-4-6-17(24-19(13)26(15)2)23-12-3-5-14(22)16(11-12)28-10-8-21/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyFTLHGRMEBFSSNX-UHFFFAOYSA-N
XLogP3.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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 118262607) is 11-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(Nc4ccc(F)c(OCCF)c4)nc3n2C)C1=O.
What is the InChIKey of 11-[4-fluoro-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 FTLHGRMEBFSSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-25-9-7-15-18(20(25)27)13-4-6-17(24-19(13)26(15)2)23-12-3-5-14(22)16(11-12)28-10-8-21/h3-6,11H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 11-[4-fluoro-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-[4-fluoro-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 386.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-fluoro-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 118262607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).