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

C17H17BrF3N3O4 — CID 146191794

IUPAC3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3cc(C(O)C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C17H17BrF3N3O4/c18-11-4-8(14(25)17(19,20)21)5-12-13(11)28-15(22-12)23-6-9-2-1-3-10(7-23)24(9)16(26)27/h4-5,9-10,14,25H,1-3,6-7H2,(H,26,27)
InChIKeyUMOIZFWKDKNCPL-UHFFFAOYSA-N
MW464.24 g/mol
LogP3.91
Rot. Bonds2

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

3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 146191794) has the molecular formula C17H17BrF3N3O4 and a molecular weight of 464.24 g/mol. Its IUPAC name is 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID146191794
Molecular FormulaC17H17BrF3N3O4
Molecular Weight464.24 g/mol
Exact Mass463.04
IUPAC Name3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3cc(C(O)C(F)(F)F)cc(Br)c3o1)C2
InChIInChI=1S/C17H17BrF3N3O4/c18-11-4-8(14(25)17(19,20)21)5-12-13(11)28-15(22-12)23-6-9-2-1-3-10(7-23)24(9)16(26)27/h4-5,9-10,14,25H,1-3,6-7H2,(H,26,27)
InChIKeyUMOIZFWKDKNCPL-UHFFFAOYSA-N
XLogP3.91
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192157
3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146216236
tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396247
3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192174
7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192141
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191667
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146191728
tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644
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
3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192107
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357

Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 146191794) is 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-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-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)N1C2CCCC1CN(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]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is UMOIZFWKDKNCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O4/c18-11-4-8(14(25)17(19,20)21)5-12-13(11)28-15(22-12)23-6-9-2-1-3-10(7-23)24(9)16(26)27/h4-5,9-10,14,25H,1-3,6-7H2,(H,26,27).
What are the key properties of 3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 464.24 g/mol, XLogP of 3.91, 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]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 146191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).