7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C15H12BrClF3N3O5 — CID 146192141

IUPAC7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2COCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(Br)c3o1)C2
InChIInChI=1S/C15H12BrClF3N3O5/c16-8-1-9(17)12(28-15(18,19)20)10-11(8)27-13(21-10)22-2-6-4-26-5-7(3-22)23(6)14(24)25/h1,6-7H,2-5H2,(H,24,25)
InChIKeyQQZCRJQTHPDVLU-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.71
Rot. Bonds2

About 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 146192141) has the molecular formula C15H12BrClF3N3O5 and a molecular weight of 486.63 g/mol. Its IUPAC name is 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID146192141
Molecular FormulaC15H12BrClF3N3O5
Molecular Weight486.63 g/mol
Exact Mass484.96
IUPAC Name7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2COCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(Br)c3o1)C2
InChIInChI=1S/C15H12BrClF3N3O5/c16-8-1-9(17)12(28-15(18,19)20)10-11(8)27-13(21-10)22-2-6-4-26-5-7(3-22)23(6)14(24)25/h1,6-7H,2-5H2,(H,24,25)
InChIKeyQQZCRJQTHPDVLU-UHFFFAOYSA-N
XLogP3.71
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 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) is 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)N1C2COCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(Br)c3o1)C2.
What is the InChIKey of 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is QQZCRJQTHPDVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N3O5/c16-8-1-9(17)12(28-15(18,19)20)10-11(8)27-13(21-10)22-2-6-4-26-5-7(3-22)23(6)14(24)25/h1,6-7H,2-5H2,(H,24,25).
What are the key properties of 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 486.63 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 146192141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).