11-fluoro-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

C21H16F4N4O4 — CID 53372767

IUPAC11-fluoro-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
SMILESCOc1ccc(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F4N4O4/c1-32-14-4-2-12(3-5-14)20-11-27-9-13(22)8-16(27)19(31)29(20)7-6-28(20)18(30)15-10-33-26-17(15)21(23,24)25/h2-5,8-10H,6-7,11H2,1H3
InChIKeyBNJXZWGRUBLNGB-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.11
Rot. Bonds3

About 11-fluoro-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

11-fluoro-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 53372767) has the molecular formula C21H16F4N4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is 11-fluoro-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 Name11-fluoro-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 CID53372767
Molecular FormulaC21H16F4N4O4
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Name11-fluoro-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
SMILESCOc1ccc(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F4N4O4/c1-32-14-4-2-12(3-5-14)20-11-27-9-13(22)8-16(27)19(31)29(20)7-6-28(20)18(30)15-10-33-26-17(15)21(23,24)25/h2-5,8-10H,6-7,11H2,1H3
InChIKeyBNJXZWGRUBLNGB-UHFFFAOYSA-N
XLogP3.11
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-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 11-fluoro-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 53372767) is 11-fluoro-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 11-fluoro-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 11-fluoro-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(C23Cn4cc(F)cc4C(=O)N2CCN3C(=O)c2conc2C(F)(F)F)cc1.
What is the InChIKey of 11-fluoro-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 BNJXZWGRUBLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O4/c1-32-14-4-2-12(3-5-14)20-11-27-9-13(22)8-16(27)19(31)29(20)7-6-28(20)18(30)15-10-33-26-17(15)21(23,24)25/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 11-fluoro-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?
11-fluoro-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 464.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-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 53372767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).