2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile

C23H19FN4O3 — CID 130227752

IUPAC2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)C[C@@H]2CCCN32)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H19FN4O3/c24-17-3-1-5-19(10-17)31-20-7-6-15(9-16(20)12-25)14-30-21-11-22-27-8-2-4-18(27)13-28(22)23(29)26-21/h1,3,5-7,9-11,18H,2,4,8,13-14H2/t18-/m0/s1
InChIKeyABWOGKWSMRQSGK-SFHVURJKSA-N
MW418.43 g/mol
LogP3.61
Rot. Bonds5

About 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile

2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile (PubChem CID 130227752) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
PubChem CID130227752
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)C[C@@H]2CCCN32)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H19FN4O3/c24-17-3-1-5-19(10-17)31-20-7-6-15(9-16(20)12-25)14-30-21-11-22-27-8-2-4-18(27)13-28(22)23(29)26-21/h1,3,5-7,9-11,18H,2,4,8,13-14H2/t18-/m0/s1
InChIKeyABWOGKWSMRQSGK-SFHVURJKSA-N
XLogP3.61
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
5-[(6,11-dioxo-11λ4-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130233339
2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 130232693
11-[[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686160
5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile
CID 118686399
5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130227020
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90247655

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile (CID 130227752) is 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile is N#Cc1cc(COc2cc3n(c(=O)n2)C[C@@H]2CCCN32)ccc1Oc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile?
The InChIKey is ABWOGKWSMRQSGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-17-3-1-5-19(10-17)31-20-7-6-15(9-16(20)12-25)14-30-21-11-22-27-8-2-4-18(27)13-28(22)23(29)26-21/h1,3,5-7,9-11,18H,2,4,8,13-14H2/t18-/m0/s1.
What are the key properties of 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile?
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile has a molecular weight of 418.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 130227752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).