3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C18H18BrF2N3O6 — CID 146192225

IUPAC3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)C(F)(F)Oc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12
InChIInChI=1S/C18H18BrF2N3O6/c1-2-28-15(25)18(20,21)30-12-6-5-11(19)14-13(12)22-16(29-14)23-7-9-3-4-10(8-23)24(9)17(26)27/h5-6,9-10H,2-4,7-8H2,1H3,(H,26,27)
InChIKeyHJYKZQHFWBDDOY-UHFFFAOYSA-N
MW490.26 g/mol
LogP3.46
Rot. Bonds5

About 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146192225) has the molecular formula C18H18BrF2N3O6 and a molecular weight of 490.26 g/mol. Its IUPAC name is 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146192225
Molecular FormulaC18H18BrF2N3O6
Molecular Weight490.26 g/mol
Exact Mass489.03
IUPAC Name3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)C(F)(F)Oc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12
InChIInChI=1S/C18H18BrF2N3O6/c1-2-28-15(25)18(20,21)30-12-6-5-11(19)14-13(12)22-16(29-14)23-7-9-3-4-10(8-23)24(9)17(26)27/h5-6,9-10H,2-4,7-8H2,1H3,(H,26,27)
InChIKeyHJYKZQHFWBDDOY-UHFFFAOYSA-N
XLogP3.46
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146192225) is 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCOC(=O)C(F)(F)Oc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12.
What is the InChIKey of 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is HJYKZQHFWBDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O6/c1-2-28-15(25)18(20,21)30-12-6-5-11(19)14-13(12)22-16(29-14)23-7-9-3-4-10(8-23)24(9)17(26)27/h5-6,9-10H,2-4,7-8H2,1H3,(H,26,27).
What are the key properties of 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 490.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146192225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).