2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone

C16H17FN2OS — CID 102679182

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCC2CNCC21
InChIInChI=1S/C16H17FN2OS/c17-12-4-3-10-6-15(21-14(10)7-12)16(20)19-5-1-2-11-8-18-9-13(11)19/h3-4,6-7,11,13,18H,1-2,5,8-9H2
InChIKeyWTAVPZPYSXOKLG-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 102679182) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID102679182
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCC2CNCC21
InChIInChI=1S/C16H17FN2OS/c17-12-4-3-10-6-15(21-14(10)7-12)16(20)19-5-1-2-11-8-18-9-13(11)19/h3-4,6-7,11,13,18H,1-2,5,8-9H2
InChIKeyWTAVPZPYSXOKLG-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 102679182) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2ccc(F)cc2s1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is WTAVPZPYSXOKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-12-4-3-10-6-15(21-14(10)7-12)16(20)19-5-1-2-11-8-18-9-13(11)19/h3-4,6-7,11,13,18H,1-2,5,8-9H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 102679182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).