4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

C23H21F2N5O2 — CID 177250895

IUPAC4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILESC=Cc1ncc(OC2CC3CNc4nncc(-c5cccc(F)c5OC)c4N3C2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-3-20-19(25)8-14(10-26-20)32-15-7-13-9-27-23-21(30(13)12-15)17(11-28-29-23)16-5-4-6-18(24)22(16)31-2/h3-6,8,10-11,13,15H,1,7,9,12H2,2H3,(H,27,29)
InChIKeyCRLUKHWUAYGMKT-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.92
Rot. Bonds5

About 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (PubChem CID 177250895) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.

Molecular Properties

Compound Name4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
PubChem CID177250895
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILESC=Cc1ncc(OC2CC3CNc4nncc(-c5cccc(F)c5OC)c4N3C2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-3-20-19(25)8-14(10-26-20)32-15-7-13-9-27-23-21(30(13)12-15)17(11-28-29-23)16-5-4-6-18(24)22(16)31-2/h3-6,8,10-11,13,15H,1,7,9,12H2,2H3,(H,27,29)
InChIKeyCRLUKHWUAYGMKT-UHFFFAOYSA-N
XLogP3.92
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen
CID 171098214
2-[4-[(6-ethenyl-1,8-naphthyridin-2-yl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 177021475
(4R,6S)-6-(difluoromethyl)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 171098427
ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
CID 174322607
4-(3-fluoro-2-methoxyphenyl)-1H-indazole
CID 167807069
4-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine;hydrobromide
CID 117486227
2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098418
2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
CID 171098243
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethane;ethene
CID 144735481
(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carboxylic acid
CID 171098160
6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde
CID 171098513
methyl 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoropyridine-3-carboxylate
CID 171098392

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The IUPAC name of 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (CID 177250895) is 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.
What is the SMILES notation for 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The canonical SMILES for 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is C=Cc1ncc(OC2CC3CNc4nncc(-c5cccc(F)c5OC)c4N3C2)cc1F.
What is the InChIKey of 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The InChIKey is CRLUKHWUAYGMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-3-20-19(25)8-14(10-26-20)32-15-7-13-9-27-23-21(30(13)12-15)17(11-28-29-23)16-5-4-6-18(24)22(16)31-2/h3-6,8,10-11,13,15H,1,7,9,12H2,2H3,(H,27,29).
What are the key properties of 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene has a molecular weight of 437.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethenyl-5-fluoro-3-pyridinyl)oxy]-13-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is sourced from PubChem (CID 177250895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).