3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C21H17F3N4O4 — CID 53372645

IUPAC3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O4/c1-31-14-6-4-13(5-7-14)20-12-26-8-2-3-16(26)19(30)28(20)10-9-27(20)18(29)15-11-32-25-17(15)21(22,23)24/h2-8,11H,9-10,12H2,1H3
InChIKeyFWQMDIIVHYSKLE-UHFFFAOYSA-N
MW446.39 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53372645) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53372645
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCOc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O4/c1-31-14-6-4-13(5-7-14)20-12-26-8-2-3-16(26)19(30)28(20)10-9-27(20)18(29)15-11-32-25-17(15)21(22,23)24/h2-8,11H,9-10,12H2,1H3
InChIKeyFWQMDIIVHYSKLE-UHFFFAOYSA-N
XLogP2.97
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53372645) is 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is COc1ccc(C23Cn4cccc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is FWQMDIIVHYSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-31-14-6-4-13(5-7-14)20-12-26-8-2-3-16(26)19(30)28(20)10-9-27(20)18(29)15-11-32-25-17(15)21(22,23)24/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 446.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).