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

C15H16BrN3O4 — CID 146191667

IUPAC3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12
InChIInChI=1S/C15H16BrN3O4/c1-22-11-5-4-10(16)13-12(11)17-14(23-13)18-6-8-2-3-9(7-18)19(8)15(20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyLANJRDKIRIBCBX-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.93
Rot. Bonds2

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

3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191667) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191667
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12
InChIInChI=1S/C15H16BrN3O4/c1-22-11-5-4-10(16)13-12(11)17-14(23-13)18-6-8-2-3-9(7-18)19(8)15(20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyLANJRDKIRIBCBX-UHFFFAOYSA-N
XLogP2.93
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191667) is 3-(7-bromo-4-methoxy-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-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COc1ccc(Br)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12.
What is the InChIKey of 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LANJRDKIRIBCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-22-11-5-4-10(16)13-12(11)17-14(23-13)18-6-8-2-3-9(7-18)19(8)15(20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).