4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C16H14F3N3O3 — CID 130226730

IUPAC4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2cc(F)c(F)cc2F)cc2n1CC1COCCN21
InChIInChI=1S/C16H14F3N3O3/c17-11-4-13(19)12(18)3-9(11)7-25-14-5-15-21-1-2-24-8-10(21)6-22(15)16(23)20-14/h3-5,10H,1-2,6-8H2
InChIKeyHQKNYUNQJYOMFR-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.46
Rot. Bonds3

About 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 130226730) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID130226730
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2cc(F)c(F)cc2F)cc2n1CC1COCCN21
InChIInChI=1S/C16H14F3N3O3/c17-11-4-13(19)12(18)3-9(11)7-25-14-5-15-21-1-2-24-8-10(21)6-22(15)16(23)20-14/h3-5,10H,1-2,6-8H2
InChIKeyHQKNYUNQJYOMFR-UHFFFAOYSA-N
XLogP1.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one
CID 170365970
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686009
11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686016
(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
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
1,2,2-trimethyl-7-[(2,4,5-trifluorophenyl)methoxy]-3H-imidazo[1,2-c]pyrimidin-5-one
CID 86728441
(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686001
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 130226730) is 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(OCc2cc(F)c(F)cc2F)cc2n1CC1COCCN21.
What is the InChIKey of 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is HQKNYUNQJYOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c17-11-4-13(19)12(18)3-9(11)7-25-14-5-15-21-1-2-24-8-10(21)6-22(15)16(23)20-14/h3-5,10H,1-2,6-8H2.
What are the key properties of 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 353.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 130226730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).