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

C25H21FN6O2 — CID 177021475

IUPAC2-[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
SMILESC=Cc1cnc2nc(OC3CC4CNc5nnc(-c6cccc(F)c6O)cc5N4C3)ccc2c1
InChIInChI=1S/C25H21FN6O2/c1-2-14-8-15-6-7-22(29-24(15)27-11-14)34-17-9-16-12-28-25-21(32(16)13-17)10-20(30-31-25)18-4-3-5-19(26)23(18)33/h2-8,10-11,16-17,33H,1,9,12-13H2,(H,28,31)
InChIKeyRHGWTGWXSGAOAI-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 177021475) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177021475
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name2-[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
SMILESC=Cc1cnc2nc(OC3CC4CNc5nnc(-c6cccc(F)c6O)cc5N4C3)ccc2c1
InChIInChI=1S/C25H21FN6O2/c1-2-14-8-15-6-7-22(29-24(15)27-11-14)34-17-9-16-12-28-25-21(32(16)13-17)10-20(30-31-25)18-4-3-5-19(26)23(18)33/h2-8,10-11,16-17,33H,1,9,12-13H2,(H,28,31)
InChIKeyRHGWTGWXSGAOAI-UHFFFAOYSA-N
XLogP4.03
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[(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
[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
CID 170336776
3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane
CID 171098533
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459691
2-[(4R,6R)-6-(difluoromethyl)-4-[(5-ethenyl-3,6-dimethyl-2-pyridinyl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098292
2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid
CID 170613204
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
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
CID 163294505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cnc2nc(OC3CC4CNc5nnc(-c6cccc(F)c6O)cc5N4C3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is RHGWTGWXSGAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-2-14-8-15-6-7-22(29-24(15)27-11-14)34-17-9-16-12-28-25-21(32(16)13-17)10-20(30-31-25)18-4-3-5-19(26)23(18)33/h2-8,10-11,16-17,33H,1,9,12-13H2,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 456.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177021475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).