2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone

C13H14F3N3O3 — CID 87511805

IUPAC2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone
SMILESCc1ncoc1C(=O)N1CC2CN(C(=O)C(F)(F)F)CCC21
InChIInChI=1S/C13H14F3N3O3/c1-7-10(22-6-17-7)11(20)19-5-8-4-18(3-2-9(8)19)12(21)13(14,15)16/h6,8-9H,2-5H2,1H3
InChIKeyBNTHXHFISDWRDJ-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.22
Rot. Bonds1

About 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone

2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone (PubChem CID 87511805) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone
PubChem CID87511805
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone
SMILESCc1ncoc1C(=O)N1CC2CN(C(=O)C(F)(F)F)CCC21
InChIInChI=1S/C13H14F3N3O3/c1-7-10(22-6-17-7)11(20)19-5-8-4-18(3-2-9(8)19)12(21)13(14,15)16/h6,8-9H,2-5H2,1H3
InChIKeyBNTHXHFISDWRDJ-UHFFFAOYSA-N
XLogP1.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone (CID 87511805) is 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone is Cc1ncoc1C(=O)N1CC2CN(C(=O)C(F)(F)F)CCC21.
What is the InChIKey of 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone?
The InChIKey is BNTHXHFISDWRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7-10(22-6-17-7)11(20)19-5-8-4-18(3-2-9(8)19)12(21)13(14,15)16/h6,8-9H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone?
2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone has a molecular weight of 317.27 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-3,7-diazabicyclo[4.2.0]octan-3-yl]ethanone is sourced from PubChem (CID 87511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).