4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide

C13H16BrN3O2 — CID 82809261

IUPAC4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide
SMILESNC(=O)c1ccc(NC2C(N)C3CCOC32)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c14-8-5-6(13(16)18)1-2-9(8)17-11-10(15)7-3-4-19-12(7)11/h1-2,5,7,10-12,17H,3-4,15H2,(H2,16,18)
InChIKeyKVPGAXIQWKNRIK-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.07
Rot. Bonds3

About 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide

4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide (PubChem CID 82809261) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide.

Molecular Properties

Compound Name4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide
PubChem CID82809261
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide
SMILESNC(=O)c1ccc(NC2C(N)C3CCOC32)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c14-8-5-6(13(16)18)1-2-9(8)17-11-10(15)7-3-4-19-12(7)11/h1-2,5,7,10-12,17H,3-4,15H2,(H2,16,18)
InChIKeyKVPGAXIQWKNRIK-UHFFFAOYSA-N
XLogP1.07
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide?
The IUPAC name of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide (CID 82809261) is 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide.
What is the SMILES notation for 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide?
The canonical SMILES for 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide is NC(=O)c1ccc(NC2C(N)C3CCOC32)c(Br)c1.
What is the InChIKey of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide?
The InChIKey is KVPGAXIQWKNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-8-5-6(13(16)18)1-2-9(8)17-11-10(15)7-3-4-19-12(7)11/h1-2,5,7,10-12,17H,3-4,15H2,(H2,16,18).
What are the key properties of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide?
4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide has a molecular weight of 326.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-bromobenzamide is sourced from PubChem (CID 82809261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).