3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C12H19F2N3O2 — CID 175965330

IUPAC3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESNC(=O)C1CCC2CCN(CC(F)F)CCC(=O)N21
InChIInChI=1S/C12H19F2N3O2/c13-10(14)7-16-5-3-8-1-2-9(12(15)19)17(8)11(18)4-6-16/h8-10H,1-7H2,(H2,15,19)
InChIKeyJPFKIEJTZXORSG-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.19
Rot. Bonds3

About 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 175965330) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID175965330
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESNC(=O)C1CCC2CCN(CC(F)F)CCC(=O)N21
InChIInChI=1S/C12H19F2N3O2/c13-10(14)7-16-5-3-8-1-2-9(12(15)19)17(8)11(18)4-6-16/h8-10H,1-7H2,(H2,15,19)
InChIKeyJPFKIEJTZXORSG-UHFFFAOYSA-N
XLogP0.19
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 175965330) is 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is NC(=O)C1CCC2CCN(CC(F)F)CCC(=O)N21.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is JPFKIEJTZXORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c13-10(14)7-16-5-3-8-1-2-9(12(15)19)17(8)11(18)4-6-16/h8-10H,1-7H2,(H2,15,19).
What are the key properties of 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 275.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 175965330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).