4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C18H17F4N3O2 — CID 130226951

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)c(C(F)(F)F)c2)cc2n1CC1CCCCN21
InChIInChI=1S/C18H17F4N3O2/c19-14-5-4-11(7-13(14)18(20,21)22)10-27-15-8-16-24-6-2-1-3-12(24)9-25(16)17(26)23-15/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyOTQFJWJNDHTVFC-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.35
Rot. Bonds3

About 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 130226951) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID130226951
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)c(C(F)(F)F)c2)cc2n1CC1CCCCN21
InChIInChI=1S/C18H17F4N3O2/c19-14-5-4-11(7-13(14)18(20,21)22)10-27-15-8-16-24-6-2-1-3-12(24)9-25(16)17(26)23-15/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyOTQFJWJNDHTVFC-UHFFFAOYSA-N
XLogP3.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 130226951) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(OCc2ccc(F)c(C(F)(F)F)c2)cc2n1CC1CCCCN21.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is OTQFJWJNDHTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-14-5-4-11(7-13(14)18(20,21)22)10-27-15-8-16-24-6-2-1-3-12(24)9-25(16)17(26)23-15/h4-5,7-8,12H,1-3,6,9-10H2.
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 383.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 130226951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).