1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone

C15H18F2N2O — CID 102680281

IUPAC1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CC2CCCNC2C1
InChIInChI=1S/C15H18F2N2O/c16-12-4-3-10(6-13(12)17)7-15(20)19-8-11-2-1-5-18-14(11)9-19/h3-4,6,11,14,18H,1-2,5,7-9H2
InChIKeyZDBJJNHITZVGJU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.72
Rot. Bonds2

About 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 102680281) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
PubChem CID102680281
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CC2CCCNC2C1
InChIInChI=1S/C15H18F2N2O/c16-12-4-3-10(6-13(12)17)7-15(20)19-8-11-2-1-5-18-14(11)9-19/h3-4,6,11,14,18H,1-2,5,7-9H2
InChIKeyZDBJJNHITZVGJU-UHFFFAOYSA-N
XLogP1.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999486
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 146042425
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 102680084
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone (CID 102680281) is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1CC2CCCNC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is ZDBJJNHITZVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c16-12-4-3-10(6-13(12)17)7-15(20)19-8-11-2-1-5-18-14(11)9-19/h3-4,6,11,14,18H,1-2,5,7-9H2.
What are the key properties of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone?
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 280.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 102680281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).