4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid

C19H19F4N3O4 — CID 130226992

IUPAC4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1nc(OCc2ccc(F)cc2)cc2n1CC1CCCCN21
InChIInChI=1S/C17H18FN3O2.C2HF3O2/c18-13-6-4-12(5-7-13)11-23-15-9-16-20-8-2-1-3-14(20)10-21(16)17(22)19-15;3-2(4,5)1(6)7/h4-7,9,14H,1-3,8,10-11H2;(H,6,7)
InChIKeyQFVHCFLIQUZRSQ-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.97
Rot. Bonds3

About 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid

4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid (PubChem CID 130226992) has the molecular formula C19H19F4N3O4 and a molecular weight of 429.37 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
PubChem CID130226992
Molecular FormulaC19H19F4N3O4
Molecular Weight429.37 g/mol
Exact Mass429.13
IUPAC Name4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1nc(OCc2ccc(F)cc2)cc2n1CC1CCCCN21
InChIInChI=1S/C17H18FN3O2.C2HF3O2/c18-13-6-4-12(5-7-13)11-23-15-9-16-20-8-2-1-3-14(20)10-21(16)17(22)19-15;3-2(4,5)1(6)7/h4-7,9,14H,1-3,8,10-11H2;(H,6,7)
InChIKeyQFVHCFLIQUZRSQ-UHFFFAOYSA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
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
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686206
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
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
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
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-(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-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 145002834
11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130227745
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid (CID 130226992) is 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1nc(OCc2ccc(F)cc2)cc2n1CC1CCCCN21.
What is the InChIKey of 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is QFVHCFLIQUZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2.C2HF3O2/c18-13-6-4-12(5-7-13)11-23-15-9-16-20-8-2-1-3-14(20)10-21(16)17(22)19-15;3-2(4,5)1(6)7/h4-7,9,14H,1-3,8,10-11H2;(H,6,7).
What are the key properties of 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid?
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130226992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).