5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline

C16H18FN3O2S — CID 118487977

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CCC2NCCCC21
InChIInChI=1S/C16H18FN3O2S/c17-12-10-18-9-11-3-1-5-15(16(11)12)23(21,22)20-8-6-13-14(20)4-2-7-19-13/h1,3,5,9-10,13-14,19H,2,4,6-8H2
InChIKeyYJPHIPBBFPOSAD-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.89
Rot. Bonds2

About 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline

5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline (PubChem CID 118487977) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
PubChem CID118487977
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CCC2NCCCC21
InChIInChI=1S/C16H18FN3O2S/c17-12-10-18-9-11-3-1-5-15(16(11)12)23(21,22)20-8-6-13-14(20)4-2-7-19-13/h1,3,5,9-10,13-14,19H,2,4,6-8H2
InChIKeyYJPHIPBBFPOSAD-UHFFFAOYSA-N
XLogP1.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline (CID 118487977) is 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline is O=S(=O)(c1cccc2cncc(F)c12)N1CCC2NCCCC21.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The InChIKey is YJPHIPBBFPOSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-12-10-18-9-11-3-1-5-15(16(11)12)23(21,22)20-8-6-13-14(20)4-2-7-19-13/h1,3,5,9-10,13-14,19H,2,4,6-8H2.
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline has a molecular weight of 335.40 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline is sourced from PubChem (CID 118487977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).