5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline

C16H16FN3O2S — CID 141413495

IUPAC5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CCC2CNCC=C21
InChIInChI=1S/C16H16FN3O2S/c17-13-10-19-9-12-2-1-3-15(16(12)13)23(21,22)20-7-5-11-8-18-6-4-14(11)20/h1-4,9-11,18H,5-8H2
InChIKeyYXPSVKUXPVOSPE-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.87
Rot. Bonds2

About 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline

5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline (PubChem CID 141413495) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
PubChem CID141413495
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CCC2CNCC=C21
InChIInChI=1S/C16H16FN3O2S/c17-13-10-19-9-12-2-1-3-15(16(12)13)23(21,22)20-7-5-11-8-18-6-4-14(11)20/h1-4,9-11,18H,5-8H2
InChIKeyYXPSVKUXPVOSPE-UHFFFAOYSA-N
XLogP1.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.87
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-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The IUPAC name of 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline (CID 141413495) is 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline.
What is the SMILES notation for 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The canonical SMILES for 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline is O=S(=O)(c1cccc2cncc(F)c12)N1CCC2CNCC=C21.
What is the InChIKey of 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
The InChIKey is YXPSVKUXPVOSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-13-10-19-9-12-2-1-3-15(16(12)13)23(21,22)20-7-5-11-8-18-6-4-14(11)20/h1-4,9-11,18H,5-8H2.
What are the key properties of 5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline?
5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline has a molecular weight of 333.39 g/mol, XLogP of 1.87, 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-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline is sourced from PubChem (CID 141413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).