3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide

C15H19F2N3O — CID 107121293

IUPAC3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide
SMILESNc1cc(F)cc(C(=O)NC2CCN3CCCC3C2)c1F
InChIInChI=1S/C15H19F2N3O/c16-9-6-12(14(17)13(18)7-9)15(21)19-10-3-5-20-4-1-2-11(20)8-10/h6-7,10-11H,1-5,8,18H2,(H,19,21)
InChIKeyUPDLRXHBVHSSIV-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.90
Rot. Bonds2

About 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide

3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide (PubChem CID 107121293) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide
PubChem CID107121293
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide
SMILESNc1cc(F)cc(C(=O)NC2CCN3CCCC3C2)c1F
InChIInChI=1S/C15H19F2N3O/c16-9-6-12(14(17)13(18)7-9)15(21)19-10-3-5-20-4-1-2-11(20)8-10/h6-7,10-11H,1-5,8,18H2,(H,19,21)
InChIKeyUPDLRXHBVHSSIV-UHFFFAOYSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
CID 112729017
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CID 107120812
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
3-amino-2,5-difluoro-N-(oxolan-3-yl)benzamide
CID 107121271
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388522
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
2-amino-N-(1-cyclopropylpiperidin-4-yl)-4-fluorobenzamide
CID 62073326
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluorobenzamide
CID 63110384
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
CID 107033170
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
CID 119854320
N-[(3S)-1-cycloheptylpyrrolidin-3-yl]-2,5-difluorobenzamide
CID 52860014

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide?
The IUPAC name of 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide (CID 107121293) is 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide.
What is the SMILES notation for 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide?
The canonical SMILES for 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide is Nc1cc(F)cc(C(=O)NC2CCN3CCCC3C2)c1F.
What is the InChIKey of 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide?
The InChIKey is UPDLRXHBVHSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-9-6-12(14(17)13(18)7-9)15(21)19-10-3-5-20-4-1-2-11(20)8-10/h6-7,10-11H,1-5,8,18H2,(H,19,21).
What are the key properties of 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide?
3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide has a molecular weight of 295.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide is sourced from PubChem (CID 107121293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).