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

C13H16FN3O2 — CID 66213453

IUPAC4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide
SMILESNC(=O)c1ccc(NC2C(N)C3CCOC32)c(F)c1
InChIInChI=1S/C13H16FN3O2/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)
InChIKeyZIFLYLFKKVMQSF-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.45
Rot. Bonds3

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

4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide (PubChem CID 66213453) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide
PubChem CID66213453
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide
SMILESNC(=O)c1ccc(NC2C(N)C3CCOC32)c(F)c1
InChIInChI=1S/C13H16FN3O2/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)
InChIKeyZIFLYLFKKVMQSF-UHFFFAOYSA-N
XLogP0.45
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.45
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-fluorobenzamide?
The IUPAC name of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide (CID 66213453) is 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide.
What is the SMILES notation for 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide?
The canonical SMILES for 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide is NC(=O)c1ccc(NC2C(N)C3CCOC32)c(F)c1.
What is the InChIKey of 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide?
The InChIKey is ZIFLYLFKKVMQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/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-fluorobenzamide?
4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-fluorobenzamide has a molecular weight of 265.29 g/mol, XLogP of 0.45, 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-fluorobenzamide is sourced from PubChem (CID 66213453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).