3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C16H15BrF3N3O4 — CID 146191874

IUPAC3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3cc(C(O)C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C16H15BrF3N3O4/c17-10-3-7(13(24)16(18,19)20)4-11-12(10)27-14(21-11)22-5-8-1-2-9(6-22)23(8)15(25)26/h3-4,8-9,13,24H,1-2,5-6H2,(H,25,26)
InChIKeyLQBJJIZWKVBVDI-UHFFFAOYSA-N
MW450.21 g/mol
LogP3.52
Rot. Bonds2

About 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191874) has the molecular formula C16H15BrF3N3O4 and a molecular weight of 450.21 g/mol. Its IUPAC name is 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191874
Molecular FormulaC16H15BrF3N3O4
Molecular Weight450.21 g/mol
Exact Mass449.02
IUPAC Name3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3cc(C(O)C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C16H15BrF3N3O4/c17-10-3-7(13(24)16(18,19)20)4-11-12(10)27-14(21-11)22-5-8-1-2-9(6-22)23(8)15(25)26/h3-4,8-9,13,24H,1-2,5-6H2,(H,25,26)
InChIKeyLQBJJIZWKVBVDI-UHFFFAOYSA-N
XLogP3.52
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191874) is 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(c1nc3cc(C(O)C(F)(F)F)cc(Br)c3o1)C2.
What is the InChIKey of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LQBJJIZWKVBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O4/c17-10-3-7(13(24)16(18,19)20)4-11-12(10)27-14(21-11)22-5-8-1-2-9(6-22)23(8)15(25)26/h3-4,8-9,13,24H,1-2,5-6H2,(H,25,26).
What are the key properties of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 450.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).