3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C16H15BrF3N3O3 — CID 146192157

IUPAC3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3cc(C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C16H15BrF3N3O3/c17-11-4-8(16(18,19)20)5-12-13(11)26-14(21-12)22-6-9-2-1-3-10(7-22)23(9)15(24)25/h4-5,9-10H,1-3,6-7H2,(H,24,25)
InChIKeyWGCKPKPQPPXGGX-UHFFFAOYSA-N
MW434.21 g/mol
LogP4.33
Rot. Bonds1

About 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 146192157) has the molecular formula C16H15BrF3N3O3 and a molecular weight of 434.21 g/mol. Its IUPAC name is 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID146192157
Molecular FormulaC16H15BrF3N3O3
Molecular Weight434.21 g/mol
Exact Mass433.02
IUPAC Name3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3cc(C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C16H15BrF3N3O3/c17-11-4-8(16(18,19)20)5-12-13(11)26-14(21-12)22-6-9-2-1-3-10(7-22)23(9)15(24)25/h4-5,9-10H,1-3,6-7H2,(H,24,25)
InChIKeyWGCKPKPQPPXGGX-UHFFFAOYSA-N
XLogP4.33
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 146192157) is 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)N1C2CCCC1CN(c1nc3cc(C(F)(F)F)cc(Br)c3o1)C2.
What is the InChIKey of 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is WGCKPKPQPPXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O3/c17-11-4-8(16(18,19)20)5-12-13(11)26-14(21-12)22-6-9-2-1-3-10(7-22)23(9)15(24)25/h4-5,9-10H,1-3,6-7H2,(H,24,25).
What are the key properties of 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 434.21 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 146192157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).