N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C15H20FN3O2 — CID 86800063

IUPACN-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20FN3O2/c16-12-4-5-13(17-9-12)18-14(20)19-8-7-15(21)6-2-1-3-11(15)10-19/h4-5,9,11,21H,1-3,6-8,10H2,(H,17,18,20)
InChIKeyVKNRWIXFAQHNPL-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.38
Rot. Bonds1

About N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 86800063) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID86800063
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC NameN-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H20FN3O2/c16-12-4-5-13(17-9-12)18-14(20)19-8-7-15(21)6-2-1-3-11(15)10-19/h4-5,9,11,21H,1-3,6-8,10H2,(H,17,18,20)
InChIKeyVKNRWIXFAQHNPL-UHFFFAOYSA-N
XLogP2.38
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 86800063) is N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(Nc1ccc(F)cn1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is VKNRWIXFAQHNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-12-4-5-13(17-9-12)18-14(20)19-8-7-15(21)6-2-1-3-11(15)10-19/h4-5,9,11,21H,1-3,6-8,10H2,(H,17,18,20).
What are the key properties of N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 293.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 86800063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).