3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C20H18F2N4O7 — CID 146192277

IUPAC3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCCOC(=O)C(F)(F)Oc1ccc(-c2ncco2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H18F2N4O7/c1-2-30-17(27)20(21,22)33-13-4-3-12(16-23-5-6-31-16)15-14(13)24-18(32-15)25-8-10-7-11(9-25)26(10)19(28)29/h3-6,10-11H,2,7-9H2,1H3,(H,28,29)
InChIKeyLMMGXZLPXUODQX-UHFFFAOYSA-N
MW464.38 g/mol
LogP2.96
Rot. Bonds6

About 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192277) has the molecular formula C20H18F2N4O7 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146192277
Molecular FormulaC20H18F2N4O7
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Name3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCCOC(=O)C(F)(F)Oc1ccc(-c2ncco2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H18F2N4O7/c1-2-30-17(27)20(21,22)33-13-4-3-12(16-23-5-6-31-16)15-14(13)24-18(32-15)25-8-10-7-11(9-25)26(10)19(28)29/h3-6,10-11H,2,7-9H2,1H3,(H,28,29)
InChIKeyLMMGXZLPXUODQX-UHFFFAOYSA-N
XLogP2.96
TPSA131.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192277) is 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CCOC(=O)C(F)(F)Oc1ccc(-c2ncco2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12.
What is the InChIKey of 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is LMMGXZLPXUODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O7/c1-2-30-17(27)20(21,22)33-13-4-3-12(16-23-5-6-31-16)15-14(13)24-18(32-15)25-8-10-7-11(9-25)26(10)19(28)29/h3-6,10-11H,2,7-9H2,1H3,(H,28,29).
What are the key properties of 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 464.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146192277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).